| 1. |
- Sliz, E., et al.
(author)
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Evidence of a causal effect of genetic tendency to gain muscle mass on uterine leiomyomata
- 2023
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In: Nature Communications. - : Springer Science and Business Media LLC. - 2041-1723. ; 14:1
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Journal article (peer-reviewed)abstract
- Uterine leiomyomata (UL) are the most common tumours of the female genital tract and the primary cause of surgical removal of the uterus. Genetic factors contribute to UL susceptibility. To add understanding to the heritable genetic risk factors, we conduct a genome-wide association study (GWAS) of UL in up to 426,558 European women from FinnGen and a previous UL meta-GWAS. In addition to the 50 known UL loci, we identify 22 loci that have not been associated with UL in prior studies. UL-associated loci harbour genes enriched for development, growth, and cellular senescence. Of particular interest are the smooth muscle cell differentiation and proliferation-regulating genes functioning on the myocardin-cyclin dependent kinase inhibitor 1A pathway. Our results further suggest that genetic predisposition to increased fat-free mass may be causally related to higher UL risk, underscoring the involvement of altered muscle tissue biology in UL pathophysiology. Overall, our findings add to the understanding of the genetic pathways underlying UL, which may aid in developing novel therapeutics.
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| 2. |
- Tabassum, R, et al.
(author)
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Genetic architecture of human plasma lipidome and its link to cardiovascular disease
- 2019
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In: Nature communications. - : Springer Science and Business Media LLC. - 2041-1723. ; 10:1, s. 4329-
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Journal article (peer-reviewed)abstract
- Understanding genetic architecture of plasma lipidome could provide better insights into lipid metabolism and its link to cardiovascular diseases (CVDs). Here, we perform genome-wide association analyses of 141 lipid species (n = 2,181 individuals), followed by phenome-wide scans with 25 CVD related phenotypes (n = 511,700 individuals). We identify 35 lipid-species-associated loci (P <5 ×10−8), 10 of which associate with CVD risk including five new loci-COL5A1, GLTPD2, SPTLC3, MBOAT7 and GALNT16 (false discovery rate<0.05). We identify loci for lipid species that are shown to predict CVD e.g., SPTLC3 for CER(d18:1/24:1). We show that lipoprotein lipase (LPL) may more efficiently hydrolyze medium length triacylglycerides (TAGs) than others. Polyunsaturated lipids have highest heritability and genetic correlations, suggesting considerable genetic regulation at fatty acids levels. We find low genetic correlations between traditional lipids and lipid species. Our results show that lipidomic profiles capture information beyond traditional lipids and identify genetic variants modifying lipid levels and risk of CVD.
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| 3. |
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| 4. |
- Kurki, MI, et al.
(author)
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FinnGen provides genetic insights from a well-phenotyped isolated population
- 2023
-
In: Nature. - : Springer Science and Business Media LLC. - 1476-4687 .- 0028-0836. ; 613:7944, s. 508-
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Journal article (peer-reviewed)abstract
- Population isolates such as those in Finland benefit genetic research because deleterious alleles are often concentrated on a small number of low-frequency variants (0.1% ≤ minor allele frequency < 5%). These variants survived the founding bottleneck rather than being distributed over a large number of ultrarare variants. Although this effect is well established in Mendelian genetics, its value in common disease genetics is less explored1,2. FinnGen aims to study the genome and national health register data of 500,000 Finnish individuals. Given the relatively high median age of participants (63 years) and the substantial fraction of hospital-based recruitment, FinnGen is enriched for disease end points. Here we analyse data from 224,737 participants from FinnGen and study 15 diseases that have previously been investigated in large genome-wide association studies (GWASs). We also include meta-analyses of biobank data from Estonia and the United Kingdom. We identified 30 new associations, primarily low-frequency variants, enriched in the Finnish population. A GWAS of 1,932 diseases also identified 2,733 genome-wide significant associations (893 phenome-wide significant (PWS), P < 2.6 × 10–11) at 2,496 (771 PWS) independent loci with 807 (247 PWS) end points. Among these, fine-mapping implicated 148 (73 PWS) coding variants associated with 83 (42 PWS) end points. Moreover, 91 (47 PWS) had an allele frequency of <5% in non-Finnish European individuals, of which 62 (32 PWS) were enriched by more than twofold in Finland. These findings demonstrate the power of bottlenecked populations to find entry points into the biology of common diseases through low-frequency, high impact variants.
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| 5. |
- Laukkanen, P, et al.
(author)
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Local variation in Bi crystal sites of epitaxial GaAsBi studied by photoelectron spectroscopy and first-principles calculations
- 2017
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In: Applied Surface Science. - : Elsevier BV. - 0169-4332. ; 396, s. 688-694
-
Journal article (peer-reviewed)abstract
- Epitaxial Bi-containing III–V crystals (III-V1-xBix) have attracted increasing interest due to their potential in infrared applications. Atomic-scale characterization and engineering of bulk-like III-V1-xBix properties (e.g., Bi incorporation and defect formation) are challenging but relevant to develop applications. Toward that target, we report here that the traditional surface-science measurement of photoelectron spectroscopy (PES) is a potential, non-destructive method to be combined in the studies of bulk-like properties, when surface effects are properly removed. We have investigated epitaxial GaAs1-xBix films, capped by epitaxial AlAs layers, with high-resolution photoelectron spectroscopy. The Bi5d core-level spectra of GaAs1-xBix together with ab-initio calculations give direct evidence of variation of Bi bonding environment in the lattice sites. The result agrees with photoluminescence (PL) measurement which shows that the studied GaAs1-xBix films include local areas with higher Bi content, which contribute to PL but do not readily appear in x-ray diffraction (XRD). The measured and calculated Bi core-level shifts show also that Ga vacancies and Bi clusters are dominant defects.
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| 6. |
- Kuzmin, M., et al.
(author)
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Atomic structure of Yb/Si(100)(2X6) : Interrelation between the silicon dimer arrangement and Si 2p photoemission line shape
- 2010
-
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 82:11, s. 113302-
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Journal article (peer-reviewed)abstract
- Combining photoelectron spectroscopy and density-functional theory calculations, we have studied the atomic geometry of Yb/Si(100)(2 X 6) reconstruction and the mechanisms responsible for its stabilization as well as the influence of this reconstruction on Si 2p core-level photoemission. The analysis of measured and calculated surface core-level shifts supports the recently proposed model of the Yb/Si(100)(2 X 6). It involves, in agreement with valence-band measurements, unbuckled (symmetrical) silicon dimers, leading to unusually narrowed Si 2p line shape as compared to those of related systems. The origin of the symmetrical dimers in the (2 X 6) structure is discussed in the context of previous results in literature.
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| 7. |
- Kuzmin, M., et al.
(author)
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Surface core-level shifts on Ge(111)c(2 x 8) : Experiment and theory
- 2011
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 83:24, s. 245319-
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Journal article (peer-reviewed)abstract
- Combining high-resolution photoelectron spectroscopy and density functional theory (DFT) calculations, 3d photoemission line shape and surface core-level shifts have been reinvestigated on the Ge(111)c(2 x 8) surface. It is found that 3d spectra include, in addition to the bulk and three surface-shifted components reported in literature, a component that was not identified in earlier measurements with a lower resolution. The detailed interpretation of these spectra and their line shape is made on the basis of DFT calculations. It is shown that the lowest binding energy component is due to the rest atoms. The higher binding energy emission is caused by the adatoms and the third-layer atoms that are below the adatoms. Finally, the two other surface components originate from the first- and second-layer atoms. The screening effects in the Ge(111)c(2 x 8) are discussed.
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| 8. |
- Lang, J. J. K., et al.
(author)
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Tin-stabilized (1 x 2) and (1 x 4) reconstructions on GaAs(100) and InAs(100) studied by scanning tunneling microscopy, photoelectron spectroscopy, and ab initio calculations
- 2011
-
In: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 605:9-10, s. 883-888
-
Journal article (peer-reviewed)abstract
- Tin (Sn) induced (1 x 2) reconstructions on GaAs(100) and InAs(100) substrates have been studied by low energy electron diffraction (LEED), photoelectron spectroscopy, scanning tunneling microscopy/spectroscopy (STM/STS) and ab initio calculations. The comparison of measured and calculated STM images and surface core-level shifts shows that these surfaces can be well described with the energetically stable building blocks that consist of Sn-III dimers. Furthermore, a new Sn-induced (1 x 4) reconstruction was found. In this reconstruction the occupied dangling bonds are closer to each other than in the more symmetric (1 x 2) reconstruction, and it is shown that the (1 x 4) reconstruction is stabilized as the adatom size increases.
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| 9. |
- Lang, J. J. K., et al.
(author)
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Ab initio and scanning tunneling microscopy study of an indium-terminated GaAs(100) surface : An indium-induced surface reconstruction change in the c(8x2) structure
- 2010
-
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 81:24, s. 245305-
-
Journal article (peer-reviewed)abstract
- Technologically useful indium- (In) terminated c(8 x 2)-reconstructed GaAs(100) substrate surface has been studied by first-principles calculations and scanning tunneling microscopy (STM) measurements. Our total-energy calculations demonstrate the stability of four different so-called zeta a structures with In monomer rows and In coverage between 0.5 and 2 monolayers on the GaAs(100) substrate. Thus, we introduce a surface system, which stabilizes the zeta a reconstruction. Furthermore, an interesting trend is found. Atomic structure of the c(8 x 2) reconstruction depends on the surface-layer cation and substrate volumes, which, in principle, allows to tune the surface structure by cation adsorption. This phenomenon is related to the peculiar c(8 x 2) atomic surface structure, which shows mixed surface layer, including both anions and cations, and uncommon metallic-type cations in the zeta a structure, which do not show covalent bonds. Our results predict a structural transition from the zeta structure to the zeta a structure as the surface cation size is increased at 0 K. The found transition is probably related to the disordered surface structures (consisting of zeta and zeta a building blocks) found experimentally by x-ray diffraction at room temperature. Comparison of the STM images, calculated for various c(8 x 2) models, with the former and present measured STM images of In/GaAs(100) c(8 x 2) supports the presence of stable zeta a reconstructions.
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| 10. |
- Lang, J. J. K., et al.
(author)
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Unveiling and controlling the electronic structure of oxidized semiconductor surfaces: Crystalline oxidized InSb(100)(1 x 2)-O
- 2014
-
In: Physical Review B (Condensed Matter and Materials Physics). - 1098-0121. ; 90:4
-
Journal article (peer-reviewed)abstract
- The exothermic nature of oxidation causes nearly all semiconductor applications in various fields like electronics, medicine, photonics, and sensor technology to acquire an oxidized semiconductor surface part during the application manufacturing. The significance of understanding and controlling the atomic scale properties of oxidized semiconductor surfaces is expected to increase even further with the development of nanoscale semiconductor crystals. The nature of oxidized semiconductor layers is, however, hard to predict and characterize as they are usually buried and amorphous. To shed light on these issues, we pursue a different approach based on oxidized III-V semiconductor layers that are crystalline. We present a comprehensive characterization of oxidized crystalline InSb(100)(1 x 2)-O layers by ab initio calculations, photoelectron spectroscopy, scanning tunneling microscopy, and spectroscopy, and demonstrate the electronic band structures of different oxidized phases of the semiconductor, which elucidate the previous contradictory semiconductor-oxidation effects. At 0.5 monolayer (ML) oxidation, oxygen atoms tend to occupy subsurface Sb sites, leading to metallic states in the semiconductor band gap, which arise from top dimers. When the oxidation is increased to the 1.0-2.0 ML concentration, oxygen occupies also interstitial sites, and the insulating band structure without gap states is stabilized with unusual occupied In dangling bonds. In contrast, the 2.5-3.0 ML oxide phases undergo significant changes toward a less ordered structure. The findings suggest a methodology for manipulating the electronic structure of oxidized semiconductor layers.
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| 11. |
- Laukkanen, P., et al.
(author)
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Ultrathin (1x2)-Sn layer on GaAs(100) and InAs(100) substrates : A catalyst for removal of amorphous surface oxides
- 2011
-
In: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 98:23, s. 231908-1-231908-3
-
Journal article (peer-reviewed)abstract
- Amorphous surface oxides of III-V semiconductors are harmful in many contexts of device development. Using low-energy electron diffraction and photoelectron spectroscopy, we demonstrate that surface oxides formed at Sn-capped GaAs(100) and InAs(100) surfaces in air are effectively removed by heating. This Sn-mediated oxide desorption procedure results in the initial well-defined Sn-stabilized (1x2) surface even for samples exposed to air for a prolonged time. Based on ab initio calculations we propose that the phenomenon is due to indirect and direct effects of Sn. The Sn-induced surface composition weakens oxygen adsorption.
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| 12. |
- Punkkinen, Marko P. J., et al.
(author)
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Core-level shifts of InP(100)(2 x 4) surface : Theory and experiment
- 2009
-
In: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 603:16, s. 2664-2668
-
Journal article (peer-reviewed)abstract
- Surface core-level shifts (SCLSs) of the (2 x 4)-reconstructed InP(100) surface with the established mixed In-P dimer structure have been investigated by first-principles calculations and photoelectron spectroscopy. Theoretical values were calculated using both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation energy functional. The obtained theoretical values are quite similar within both approximations. The found differences originate in the tiny structural differences. It is concluded that the expansion or contraction of the crystal lattice has smaller effect on the SCLSs than the geometrical details of the reconstruction, which suggests that the Madelung potential has the dominant effect on the SCLSs. The results support the presence of a P 2p peak at higher binding energy (BE) compared to bulk peak, as proposed with recent measurements [P. Laukkamen, J. Pakarinen, M. Ahola-Tuomi, M. Kuzmin, R. E. Perala, I. J. Vayrynen, A. Tukiainen, V. Rimpilainen, M. Pessa, M. Adell, J. Sadowski, Surf. Sci. 600 (2006) 3022], and reveal several hitherto not reported SCLSs. The calculated SCLSs reproduce the measured spectra within reasonable accuracy. Furthermore, the atomic origins of the InP(100)(2 x 4) SCLSs are solved. In particular, it is shown that the lowest SCLS of P 2p, of the InP(100)(2 x 4) arises from the topmost In-P dimers.
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| 13. |
- Tuominen, M., et al.
(author)
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Oxidized crystalline (3 x 1)-O surface phases of InAs and InSb studied by high-resolution photoelectron spectroscopy
- 2015
-
In: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 106:1
-
Journal article (peer-reviewed)abstract
- The pre-oxidized crystalline (3 x 1)-O structure of InAs(100) has been recently found to significantly improve insulator/InAs junctions for devices, but the atomic structure and formation of this useful oxide layer are not well understood. We report high-resolution photoelectron spectroscopy analysis of (3 x 1)-O on InAs(100) and InSb(100). The findings reveal that the atomic structure of (3 x 1)-O consists of In atoms with unexpected negative (between -0.64 and -0.47 eV) and only moderate positive (In2O type) core-level shifts; highly oxidized group-V sites; and four different oxygen sites. These fingerprint shifts are compared to those of previously studied oxides of III-V to elucidate oxidation processes. (C) 2015 AIP Publishing LLC.
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| 14. |
- Kuronen, A., et al.
(author)
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Segregation, precipitation, and alpha-alpha ' phase separation in Fe-Cr alloys
- 2015
-
In: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 92:21
-
Journal article (peer-reviewed)abstract
- Iron-chromium alloys, the base components of various stainless steel grades, have numerous technologically and scientifically interesting properties. However, these features are not yet sufficiently understood to allow their full exploitation in technological applications. In this work, we investigate segregation, precipitation, and phase separation in Fe-Cr systems analyzing the physical mechanisms behind the observed phenomena. To get a comprehensive picture of Fe-Cr alloys as a function of composition, temperature, and time the present investigation combines Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy. In order to obtain a general picture of the relation of the atomic interactions and properties of Fe-Cr alloys in bulk, surface, and interface regions several complementary methods have to be used. Using the exact muffin-tin orbitals method with the coherent potential approximation (CPA-EMTO) the effective chemical potential as a function of Cr content (0-15 at. % Cr) is calculated for a surface, second atomic layer, and bulk. At similar to 10 at. % Cr in the alloy the reversal of the driving force of a Cr atom to occupy either bulk or surface sites is obtained. The Cr-containing surfaces are expected when the Cr content exceeds similar to 10 at. %. The second atomic layer forms about a 0.3 eV barrier for the migration of Cr atoms between the bulk and surface atomic layer. To get information on Fe-Cr in larger scales we use semiempirical methods. However, for Cr concentration regions less than 10 at. %, the ab initio (CPA-EMTO) result of the important role of the second atomic layer to the surface is not reproducible from the large-scale Monte Carlo molecular dynamics (MCMD) simulation. On the other hand, for the nominal concentration of Cr larger than 10 at. % the MCMD simulations show the precipitation of Cr into isolated pockets in bulk Fe-Cr and the existence of the upper limit of the solubility of Cr into Fe layers in Fe/Cr layer systems. For high Cr concentration alloys the performed spectroscopic measurements support the MCMD simulations. Hard x-ray photoelectron spectroscopy and Auger electron spectroscopy investigations were carried out to explore Cr segregation and precipitation in the Fe/Cr double layer and Fe0.95Cr0.05 and Fe0.85Cr0.15 alloys. Initial oxidation of Fe-Cr was investigated experimentally at 10(-8) Torr pressure of the spectrometers showing intense Cr2O3 signal. Cr segregation and the formation of Cr-rich precipitates were traced by analyzing the experimental atomic concentrations and chemical shifts with respect to annealing time, Cr content, and kinetic energy of the exited electron.
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| 15. |
- Kuzmin, M., et al.
(author)
-
Dimer-T(3) reconstruction of the Sm/Si(100)(2 x 3) surface studied by high-resolution photoelectron spectroscopy and density functional theory calculations
- 2011
-
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 84:24, s. 245322-
-
Journal article (peer-reviewed)abstract
- Silicon dimer-containing reconstructions on Si(100) can be induced by submonolayer amounts of rare earth (RE) metals. The tilt of dimer bonds in such reconstructions can be controlled by the coverage and electronic properties of RE adsorbates. In this study, we have utilized improved high-resolution photoelectron spectroscopy with the synchrotron radiation and density functional theory (DFT) calculations to exploit the structural and electronic properties of the Sm/Si(100)(2 x 3) system. A careful analysis of photoelectron spectra, in combination with DFT calculations of surface core-level shifts for silicon atoms in energetically plausible structural models, has allowed us to establish the favorable atomic configuration of Sm/Si(100)(2 x 3) with a buckled Si dimer and to explain characteristic features of Si 2p line shape in detail. It is shown that the dimer buckling leads to a significant core-level binding-energy splitting of the first-layer Si atoms, affecting the lower-binding-energy region of Si 2p spectra drastically. An interpretation of the Si 2p line shape for RE/Si(100)(2 x 3) that is based on combined initial state and complete screening data is suggested. The mechanism underlying the buckling and symmetrization of silicon dimers in RE/Si(100) reconstructions is discussed.
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| 16. |
- Kuzmin, M., et al.
(author)
-
Photoemission and density functional theory study of Ge(100) : Clean surface and Yb-induced (2x4) reconstruction
- 2013
-
In: Surface Science. - : Elsevier. - 0039-6028 .- 1879-2758. ; 615, s. 88-96
-
Journal article (peer-reviewed)abstract
- Clean and metal-adsorbed (100) surfaces of group-IV semiconductors, such as Si and Ge, often exhibit electronically and structurally similar reconstructions. However, the fundamental bulk properties of group-IV materials can have an impact on particular features of such systems, which are related, e.g., to final-state relaxation in photoemission and thus determine their spectral line shape. Here we have studied Yb/Ge(100)(2 x 4) reconstruction as well as clean Ge(100) surface by high-resolution photoelectron spectroscopy and ab initio calculations. An atomic geometry of both surfaces is thoroughly investigated. A detailed analysis of Ge 3d core-level photoemission, atomic origins of surface-shifted components, and final-state screening effects is presented. In particular, it is demonstrated that the core-hole screening plays an essential role in Ge 3d measurements, and that its amount in the complete screening model correlates well with the core-level binding energy of respective Ge atoms in the initial state. The results are discussed in the proper context of related reconstructions on Si(100).
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| 17. |
- Laukkanen, P., et al.
(author)
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A comparative study of clean and Bi-stabilized InP(100)(2 x 4) surfaces by the core-level photoelectron spectroscopy
- 2007
-
In: Surface Science. - : Elsevier BV. - 0039-6028. ; 601, s. 3395-
-
Journal article (peer-reviewed)abstract
- The bismuth-stabilized (2 x 4)-reconstructed InP(100) surface [Bi/InP(100)(2 x 4)] has been studied by synchrotron-radiation core-level photoelectron spectroscopy. The spectra are compared with previous core-level data obtained on a clean InP(100)(2 x 4) surface. The findings support that the P 2p surface-core-level shift (SCLS) of the clean InP(100)(2 x 4), which has higher kinetic energy than the bulk emission, arises from the third-layer P atoms and that the second P 2p SCLS, which has lower kinetic energy than the bulk, arises from the top-layer P atoms. Similar In 4d SCLSs are found on the clean and Bi-stabilized InP(100)(2 x 4) surfaces, indicating that these shifts contain contributions of the In atoms that lie in the second and/or fourth layers. In addition to this, the results improve our understanding of the atomic structure of the Bi/InP(100)(2 x 4) surface and lead to refined surface models which include Bi-Bi and Bi-P dimers. (C) 2007 Elsevier B.V. All rights reserved.
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| 18. |
- Laukkanen, P., et al.
(author)
-
Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces
- 2008
-
In: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 100, s. 086101-
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Journal article (peer-reviewed)abstract
- First-principles phase diagrams of bismuth-stabilized GaAs- and InP(100) surfaces demonstrate for the first time the presence of anomalous (2 x 1) reconstructions, which disobey the common electron counting principle. Combining these theoretical results with our scanning-tunneling-microscopy and photoemission measurements, we identify novel (2 x 1) surface structures, which are composed of symmetric Bi-Bi and asymmetric mixed Bi-As and Bi-P dimers, and find that they are stabilized by stress relief and pseudogap formation.
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| 19. |
- Laukkanen, P., et al.
(author)
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Bismuth-containing c(4 x 4) surface structure of the GaAs(100) studied by synchrotron-radiation photoelectron spectroscopy and ab initio calculations
- 2014
-
In: Journal of Electron Spectroscopy and Related Phenomena. - : Elsevier BV. - 0368-2048. ; 193, s. 34-38
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Journal article (peer-reviewed)abstract
- Bismuth (Bi) induced c(4 x 4) surface structure of the GaAs(1 0 0) substrate, i.e., the GaAs(1 0 0)c(4 x 4)-Bi surface has been studied with synchrotron-radiation photoelectron spectroscopy and ab initio calculations. The surface was prepared by combining molecular beam epitaxy and in situ electron diffraction methods, and then the sample was transferred to a photoemission chamber without breaking ultrahigh vacuum conditions. Calculations show that the c(4 x 4)13 type unit cells, which consist of Bi-Bi and Bi-As dimers, are energetically favored on the surface and that Bi atoms occupy only the topmost atomic sites bonding to the As layer below. The presence of the c(4 x 4)(3 structure is supported by the comparison of measured and calculated core-level shifts of the GaAs(1 00)c(4 x 4)-Bi surface. Simulated scanning-tunneling-microscopy (STM) images, based on the suggested models, are presented for the comparison with future STM measurements. (C) 2014 Elsevier B.V. All rights reserved.
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| 20. |
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| 21. |
- Laukkanen, P., et al.
(author)
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Formation and destabilization of Ga interstitials in GaAsN : Experiment and theory
- 2012
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 86:19, s. 195205-
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Journal article (peer-reviewed)abstract
- Using first-principles total energy calculations we have found complex defects induced by N incorporation in GaAsN. The formation energy of the Ga interstitial atom is very significantly decreased due to local effects within the defect complex. The stability of the Ga interstitials is further increased at surfaces. The present results suggest that the energetically favorable Ga interstitial atoms are much more abundant in GaAsN than the previously considered N defects, which have relatively large formation energies. Our synchrotron radiation core-level photoemission measurements support the computational results. The formation of harmful Ga interstitials should be reduced by incorporating large group IV B atoms in GaAsN.
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| 22. |
- Makela, J., et al.
(author)
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Line shape and composition of the In 3d(5/2) core-level photoemission for the interface analysis of In-containing III-V semiconductors
- 2015
-
In: Applied Surface Science. - : Elsevier BV. - 1873-5584 .- 0169-4332. ; 329, s. 371-375
-
Journal article (peer-reviewed)abstract
- The In 3d(5/2) photoelectron spectroscopy peak has been widely used to determine the interface structures of In-containing III-V device materials (e.g., oxidation states). However, an unclear parameter affecting the determination of the energy shifts and number of the core-level components, and therefore, the interpreted interface structure and composition, is still the intrinsic In 3d(5/2) peak line shape. It is undecided whether the line shape is naturally symmetric or asymmetric for pure In-containing III-V compounds. By using high-resolution photoelectron spectroscopy, we show that the In 3d(5/2) asymmetry arising from the emission at high binding-energy tail is not an intrinsic property of InAs, InP, InSb and InGaAs. Furthermore, it is shown that asymmetry of In 3d(5/2) peaks of pure III-V's originates from the natural surface reconstructions which cause the coexistence of slightly shifted In 3d(5/2) components with the symmetric peak shape and dominant Lorentzian broadening. (C) 2015 Elsevier B.V. All rights reserved.
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| 23. |
- Punkkinen, M. P. J., et al.
(author)
-
Bismuth-stabilized (2x1) and (2x4) reconstructions on GaAs(100) surfaces : Combined first-principles, photoemission, and scanning tunneling microscopy study
- 2008
-
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 78, s. 195304-
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Journal article (peer-reviewed)abstract
- Bismuth adsorbate-stabilized (2x1) and (2x4) reconstructions of the GaAs(100) surfaces have been studied by first-principles calculations, valence-band and core-level photoelectron spectroscopies, and scanning tunneling microscopy. It is demonstrated that large Bi atom size leads to the formation of the pseudogap at the Fermi energy and to the lower energy of an adsorbate-derived surface band, which contributes to the stabilization of the exceptional Bi/GaAs(100)(2x1) reconstruction. It is proposed that the Bi/GaAs(100)(2x4) reconstructions include asymmetric mixed Bi-As dimers, in addition to the Bi-Bi dimers. Based on the calculations, we solve the atomic origins of the surface core-level shifts (SCLSs) of the Bi 5d photoemission spectra from the Bi/GaAs(100)(2x4) surfaces. This allows for resolving the puzzle related to the identification of two SCLS components often found in the measurements of the Bi 5d and Sb 4d core-level emissions of the Bi/III-V and Sb/III-V(100)(2x4) surfaces. Finally, the reason for the absence of the common (2x4)-beta 2 structure and additional support for the stability of the (2x1) structure on the Bi/III-V(100) surfaces are discussed in terms of Bi atom size and subsurface stress.
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| 24. |
- Punkkinen, M. P. J., et al.
(author)
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Does Bi form clusters in GaAs1-xBix alloys?
- 2014
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In: Semiconductor Science and Technology. - : IOP Publishing. - 0268-1242 .- 1361-6641. ; 29:11, s. 115007-
-
Journal article (peer-reviewed)abstract
- GaAs1 - xBix alloys attract significant interest due to their potentiality for several applications, including solar cells. Recent experiments link the crucial optical properties of these alloys to Bi clustering at certain Bi compositions. Using ab initio calculations, we show that there is no thermodynamical driving force for the formation of small GaBi clusters incorporating As substitutional sites. However, the Ga vacancies should gather Bi atoms leading to small Bi clusters, and the Ga vacancies can act as nucleation centers for phase separation. The formation energy of the GaAs1 - xBix with respect to GaAs and GaBi shows a maximum at intermediate Bi concentrations. Thermodynamics and kinetics of the GaAs1 - xBix film growth is discussed. High Bi solubility is obtained, if the Bi atoms on the energetically favorable atom positions in the subsurface layer are relatively frozen. The Ga vacancy concentration may be increased by the incorporation of Bi. The Bi atoms can also prevent the out diffusion of Ga vacancies.
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| 25. |
- Punkkinen, Marko Patrick John, et al.
(author)
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Oxidized In-containing III-V(100) surfaces : Formation of crystalline oxide films and semiconductor-oxide interfaces
- 2011
-
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 83:19, s. 195329-
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Journal article (peer-reviewed)abstract
- Previously found oxidized III-V semiconductor surfaces have been generally structurally disordered and useless for applications. We disclose a family of well-ordered oxidized InAs, InGaAs, InP, and InSb surfaces found by experiments. The found epitaxial oxide-III-V interface is insulating and free of defects related to the harmful Fermi-level pinning, which opens up new possibilities to develop long-sought III-V metal-oxide-semiconductor transistors. Calculations reveal that the early stages in the oxidation process include only O-III bonds due to the geometry of the III-V(100)c(8 x 2) substrate, which is responsible for the formation of the ordered interface. The found surfaces provide a different platform to study the oxidation and properties of oxides, e. g., the origins of the photoemission shifts and electronic structures, using surface science methods.
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| 26. |
- Punkkinen, Marko P. J., et al.
(author)
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Stability and structure of rare-earth metal and Ba-induced reconstructions on a Si(100) surface
- 2009
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 80:23
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Journal article (peer-reviewed)abstract
- We have studied, by means of ab initio calculations, the energetics and the atomic and electronic structures of various reconstructions induced by rare-earth metals (RE=Eu, Nd, Sm, and Yb) and Ba on Si(100) in the coverage range up to 0.5 monolayer. It is shown that Si dimer buckling is an important structural element for such systems, leading frequently to oblique surface lattice symmetries. The strong metal atom-silicon binding favors the increased amount of metal atoms per unit surface area, i.e., the (2x3) reconstruction with two metal atoms per unit cell is found to be energetically unstable with respect to the (2x1) reconstruction with three metal atoms per the same surface area [Eu/Si(100) and Yb/Si(100)]. The influence of the atomic size and the valence of the adsorbates is also investigated. In particular, it is found that an increase in atomic size stimulates the metal-metal repulsion, stabilizing the (2x3) configuration [Ba/Si(100)]. In the case of trivalent metals, the stabilization of the (2x3) is mediated by the loss of semiconducting state in the competing phases [Sm/Si(100) and Nd/Si(100)]. Our results demonstrate the importance of many factors, which account for the abundance of RE/Si(100) reconstructions. Finally, prominent atomic models are proposed for (2x3) and (2x6) reconstructions, and the character of the wavy "(1x2)" reconstruction is discussed. The simulated scanning tunneling microscopy images for the proposed (2x6) reconstruction are in a particularly good agreement with the complex experimental images.
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| 27. |
- Punkkinen, Marko P. J., et al.
(author)
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Structure of ordered oxide on InAs(100) surface
- 2012
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In: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 606:23-24, s. 1837-1841
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Journal article (peer-reviewed)abstract
- It was recently found that oxygen induces ordered reconstructions on several III-V surfaces. The most oxygen-rich reconstruction shows (3x1) periodicity. Based on first-principles investigations, a detailed atomic model is presented for this reconstruction. The uncommon periodicity is attributed to the highly stable In - O - In trilayer below surface which also leads to stabilizing additional bonds within the surface layer. The strain induced by the trilayer is more effectively accommodated within the (3 x 1) reconstruction than within the competing (2 x 1) reconstruction due to smaller number of dimers. It is proposed that the experimentally found semiconductivity is reached by substitutional atoms within the surface layer. Suitable substitution preserves the magnitude of the bulk band gap. (C) 2012 Elsevier B.V. All rights reserved.
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| 28. |
- Punkkinen, M. P. J., et al.
(author)
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Surface core-level shifts of GaAs(100)(2x4) from first principles
- 2007
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 76:11
-
Journal article (peer-reviewed)abstract
- First-principles calculations show that measured surface core-level shifts (SCLSs) of the GaAs(100)(2x4) surfaces can be described within the initial state effects. The calculated As 3d and Ga 3d SCLSs for the beta 2 and alpha 2 reconstructions of the GaAs(100)(2x4) surfaces are in reasonable agreement with recent measurements. In particular, the results confirm that both the lower and the higher binding energy SCLSs, relative to the bulk emission in the As 3d photoelectron spectra, are intrinsic properties of the GaAs(100)(2x4) surfaces. The most positive and most negative As shifts are attributed to the third layer As atoms, which differs from the previous intuitive suggestions. In general, calculations show that significant SCLSs arise from deep layers, and that there are more than two SCLSs. Our previously measured As 3d spectra are fitted afresh using the calculated SCLSs. The intensity ratios of the SCLSs, obtained from the fits, show that as the heating temperature of the GaAs(100)(2x4) surface is increased gradually, the area of the alpha 2 reconstruction increases on the surface, but the beta 2 phase remains within the whole temperature range, in agreement with previous experimental findings. Our results show that the combination of the experimental and theoretical results is a prerequisite for the accurate analysis of the SCLSs of the complex reconstructed surfaces.
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| 29. |
- Punkkinen, M. P. J., et al.
(author)
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Thermodynamics of the pseudobinary GaAs1-xBix (0 ≤ x ≤ 1) alloys studied by different exchange-correlation functionals, special quasi-random structures and Monte Carlo simulations
- 2015
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In: Computational Condensed Matter. - : Elsevier. - 2352-2143. ; 5, s. 7-13
-
Journal article (peer-reviewed)abstract
- GaAs1-xBix alloys have useful properties for many optoelectronic applications. Although the crystal growth by molecular beam epitaxy is influenced by kinetics, it is also important to understand the thermodynamics of the alloys. The Gibbs formation energies and the immiscibility curve of the totally disordered GaAs1-xBix (0 ≤ x ≤ 1) are determined using special quasi-random structures (SQS) of different sizes, different exchange-correlation functionals and Monte Carlo simulations. The local density approximation gives slightly larger mixing enthalpies and smaller Bi solubilities than the generalized gradient approximation for the GaAs1-xBix alloys, if the semiconducting GaAs and metallic Ga and Bi are reference states. The 64 and 512 atom SQS give similar mixing enthalpies, except at x = 0.5, where as eight atom SQS overestimate the mixing enthalpy significantly. The disordered alloys are more stable than the most stable ordered phases except at very low temperatures. The spinodal transformation temperature corresponds approximately to the latest experimental results, if the separated systems can conform to their own lattice constants. The spinodal transformation temperature is decreased very significantly, if the decomposing phases are constrained to maintain lattice coherence with the substrate. The strain energies of the alloys and decomposing phases are large also at the surfaces.
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| 30. |
- Ahola-Tuomi, M., et al.
(author)
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Properties of self-assembled Bi nanolines on InAs(100) studied by core-level and valence-band photoemission, and first-principles calculations
- 2011
-
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 83:24, s. 245401-
-
Journal article (peer-reviewed)abstract
- We have studied self-assembled bismuth (Bi) nanolines on the Bi-terminated InAs(100) surface by core-level and valence-band photoelectron spectroscopy, and ab initio first-principles calculations. A structural model for this intriguing surface is suggested based on the comparison of the measured and calculated core-level shifts. Also, the atomic origins for the core-level shifts are proposed based on the calculations. A clear peak related to this surface was observed in the valence band 0.34 eV below the Fermi level, which can be used as a "fingerprint" of a well-ordered Bi/InAs(100) nanoline surface.
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| 31. |
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| 32. |
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| 33. |
- Kokko, K., et al.
(author)
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Surface core-level shift of Pd at the AgcPd1-c(111) surface : Nonlinear subsurface effects
- 2007
-
In: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 601:23, s. 5419-5423
-
Journal article (peer-reviewed)abstract
- The surface core-level binding-energy shift (SCLS) of Pd at the AgcPd1-c(111) surface is calculated as a function of bulk concentration of the alloy. The equilibrium volume and the surface concentration profile used in the calculations refer to the 0 K case. The SCLSs are evaluated within the Z + 1 approximation. The results are analysed using the mixing enthalpy of the alloy and the bulk and surface chemical potentials. A relation of the SCLS to the bulk concentration is considered. This relation is shown to be mediated by the surface concentration profile which induces the observed nonlinear behaviour. The results are interpreted using a simple model for the alloy electronic structure.
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| 34. |
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| 35. |
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| 36. |
- Kuzmin, M., et al.
(author)
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Stability, structural, and electronic properties of atomic chains on Yb/Ge(111)3X2 studied by STM and STS
- 2010
-
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 81:15, s. 155312-
-
Journal article (peer-reviewed)abstract
- By means of scanning tunneling microscopy and spectroscopy (STM/STS), we have investigated the stability and the structure of atomic chains on Yb/Ge (111) 3 X 2. STM allows the identification of different building blocks of this reconstruction, depending on the bias polarity and voltage, and validates the honeycomb chain-channel (HCC) structure with the Ge=Ge double bond and metal coverage of 1/6 ML for Yb/Ge (111)3 X 2, in agreement with the recent photoemission study [Kuzmin et al., Phys. Rev. B 75, 165305 (2007)]. The Yb atoms are found to be adsorbed on similar sites in the well-defined X 2 rows. Locally, such rows are distorted, leading to the X 4 periodicity, where the Yb atoms are adsorbed on two different sites that are well consistent with T4 and H3 sites. It is also assumed that Yb atoms can fluctuate rapidly between the neighboring T4 and H3 sites, leading to continuous rows observed together with the X 2 rows in STM images. The stability of Ge honeycomb chain is controlled by the presence of Yb atom per two (3 X 1) surface units in average, which results in the donation of one electron from Yb to the surface per (3 X 1) unit. When this density is locally changed, the Ge honeycomb chain is found to be broken. The inner structure of the Ge honeycomb chain is visualized in STM and shows dimerized features without any apparent buckling. The STM observations also account for why the double periodicity is missing in the low-energy electron diffraction pattern from Yb/Ge (111)3X2. The local electronic structure of this reconstruction, namely the Yb rows and Ge honeycomb chains, is studied by STS. The results support the HCC structure with the Ge=Ge double bond. It is believed that the present study elucidates the difference between the (3X2) reconstructions of Yb and Eu on Ge (111) and those of alkaline-earth and rare-earth metals on Si (111).
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| 37. |
- Kuzmin, M., et al.
(author)
-
Yb-induced (2x3) and (2x4) reconstructions on Si(100) studied by first-principles calculations and high-resolution core-level photoelectron spectroscopy
- 2008
-
In: Physical Review B (Condensed Matter and Materials Physics). - 1098-0121. ; 78:4
-
Journal article (peer-reviewed)abstract
- We report here a combined theoretical and experimental study of Yb/Si(100)-(2x3) and -(2x4) reconstructions by means of first-principles calculations and high-resolution core-level photoelectron spectroscopy. Energetically stable atomic structures are presented for these reconstructions. Yb atoms are found to occupy the cave sites in the structures, and the Si substrate is strongly rearranged due to Yb adsorption. It is shown that scanning tunneling microscopy images and surface core-level shifts (SCLSs) calculated for these atomic configurations agree with experimental data, giving further support to the models. In addition, by comparing our theoretical and experimental Si 2p results, we discuss and interpret the atomic origins of SCLSs measured for the YbSi(100)-(2x3)/(2x4). Finally, the results presented are helpful in the analysis of (2x3) and (2x4) structures induced by other rare earth metals on Si(100).
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| 38. |
- Laukkanen, P., et al.
(author)
-
Bismuth-stabilized c(2X6) reconstruction on a InSb(100) substrate : Violation of the electron counting model
- 2010
-
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X .- 2469-9950 .- 2469-9969. ; 81:3
-
Journal article (peer-reviewed)abstract
- By means of scanning tunneling microscopy/spectroscopy (STM/STS), photoelectron spectroscopy, and first-principles calculations, we have studied the bismuth (Bi) adsorbate-stabilized InSb(100) substrate surface which shows a c(2X6) low-energy electron diffraction pattern [thus labeled Bi/InSb(100)c(2X6) surface] and which includes areas with metallic STS curves as well as areas with semiconducting STS curves. The first-principles phase diagram of the Bi/InSb(100) surface demonstrates the presence of the Bi-stabilized metallic c(2X6) reconstruction and semiconducting (4X3) reconstruction depending on the chemical potentials, in good agreement with STS results. The existence of the metallic c(2X6) phase, which does not obey the electron counting model, is attributed to the partial prohibition of the relaxation in the direction perpendicular to dimer rows in the competing reconstructions and the peculiar stability of the Bi-stabilized dimer rows. Based on (i) first-principles phase diagram, (ii) STS results, and (iii) comparison of the measured and calculated STM and photoemission data, we show that the measured Bi/InSb(100)c(2X6) surface includes metallic areas with the stable c(2X6) atomic structure and semiconducting areas with the stable (4X3) atomic structure.
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| 39. |
- Laukkanen, P., et al.
(author)
-
Core-level shifts of the c(8 x 2)-reconstructed InAs(100) and InSb(100) surfaces
- 2010
-
In: Journal of Electron Spectroscopy and Related Phenomena. - : Elsevier BV. - 0368-2048 .- 1873-2526. ; 177:1, s. 52-57
-
Journal article (peer-reviewed)abstract
- We have studied In-stabilized c(8 2)-reconstructed InAs(1 0 0) and InSb(1 0 0) semiconductor surfaces, which play a key role in growing improved III-V interfaces for electronics devices, by core-level photoelectron spectroscopy and first-principles calculations. The calculated surface core-level shifts (SCLSs) for the zeta and zeta a models, which have been previously established to describe the atomic structures of the III-V(1 00)c(8 x 2) surfaces, yield hitherto not reported interpretation for the As 3d, In 4d, and Sb 4d core-level spectra of the III-V(1 00)c(8 x 2) surfaces, concerning the number and origins of SCLSs. The fitting analysis of the measured spectra with the calculated zeta and zeta a SCLS values shows that the InSb spectra are reproduced by the zeta SCLSs better than by the zeta a SCLSs. Interestingly, the zeta a fits agree better with the InAs spectra than the zeta fits do, indicating that the zeta a model describes the InAs surface better than the InSb surface. These results are in agreement with previous X-ray diffraction data. Furthermore, an introduction of the complete-screening model, which includes both the initial and final state effects, does not improve the fitting of the InSb spectra, proposing the suitability of the initial-state model for the SCLSs of the III-V(1 0 0)c(8 x 2) surfaces. The found SCLSs are discussed with the ab initio on-site charges.
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| 40. |
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| 41. |
- Peters, Ruth, et al.
(author)
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An investigation of antihypertensive class, dementia, and cognitive decline: A meta-analysis.
- 2020
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In: Neurology. - 1526-632X. ; 94:3
-
Journal article (peer-reviewed)abstract
- High blood pressure is one of the main modifiable risk factors for dementia. However, there is conflicting evidence regarding the best antihypertensive class for optimizing cognition. Our objective was to determine whether any particular antihypertensive class was associated with a reduced risk of cognitive decline or dementia using comprehensive meta-analysis including reanalysis of original participant data.To identify suitable studies, MEDLINE, Embase, and PsycINFO and preexisting study consortia were searched from inception to December 2017. Authors of prospective longitudinal human studies or trials of antihypertensives were contacted for data sharing and collaboration. Outcome measures were incident dementia or incident cognitive decline (classified using the reliable change index method). Data were separated into mid and late-life (>65 years) and each antihypertensive class was compared to no treatment and to treatment with other antihypertensives. Meta-analysis was used to synthesize data.Over 50,000 participants from 27 studies were included. Among those aged >65 years, with the exception of diuretics, we found no relationship by class with incident cognitive decline or dementia. Diuretic use was suggestive of benefit in some analyses but results were not consistent across follow-up time, comparator group, and outcome. Limited data precluded meaningful analyses in those ≤65 years of age.Our findings, drawn from the current evidence base, support clinical freedom in the selection of antihypertensive regimens to achieve blood pressure goals.The review was registered with the international prospective register of systematic reviews (PROSPERO), registration number CRD42016045454.
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| 42. |
- Punkkinen, M. P. J., et al.
(author)
-
Calculation of surface core-level shifts within complete screening : Problems with pseudohydrogenated slabs
- 2008
-
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 77:24
-
Journal article (peer-reviewed)abstract
- By considering GaAs(110) and Si(100)(2x1) surfaces, it is shown that the use of the pseudohydrogen atoms to saturate the dangling bonds at one side of the slab modeling a free surface can lead to distorted surface core-level shifts within the complete screening picture. The effect is linked to the polarization of the slab and to the change in the bulklike electronic structure close to pseudohydrogenated part of the slab. It is demonstrated that these problems can be avoided if the pseudohydrogenated slab is large enough and the bulk reference layer is properly chosen. One easy way to control these errors is to monitor the planar-averaged potential energy curve of the slab.
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| 43. |
- Bostian, A. J. A., et al.
(author)
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Assessing the productivity consequences of agri-environmental practices when adoption is endogenous
- 2020
-
In: Journal of Productivity Analysis. - : Springer Science and Business Media LLC. - 0895-562X .- 1573-0441. ; 53:2, s. 141-162
-
Journal article (peer-reviewed)abstract
- We address the general problem of selection bias, an issue endemic to policy analysis when adoption is voluntary, with an empirical application to environmental policies for agriculture. Many voluntary practices for mitigating the environmental impacts of agriculture provide external benefits while lowering productivity. Policy analysis of the productivity consequences is complicated by the fact that decision makers can choose their own policy levers, an action that ruins any notion of random assignment. We introduce an identification strategy to correct this kind of endogeneity, combining classic methods from stochastic frontier analysis and selection models. Applying it to micro-level data from Finnish grain farms, we find that more efficient producers are more likely to enroll in subsidized practices. And, because those practices tend to reduce yield, frontier analysis without the endogeneity correction greatly understates the productivity loss. In other words, naively basing the frontier estimator on the subset of less-productive farms leads to downward bias in the frontier estimates. In fact, average inefficiency more than doubles after the correction in this case. An outlier investigation suggests that the lowest decile of farms are responsible for most of the selection bias in the uncorrected model.
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| 44. |
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| 45. |
- Dahl, J., et al.
(author)
-
Formation of polar InN with surface Fermi level near the valence band maximum by means of ammonia nitridation
- 2012
-
In: Physical Review B (Condensed Matter and Materials Physics). - 1098-0121. ; 86:24
-
Journal article (peer-reviewed)abstract
- Development of InN films for devices is hindered due to metallic In clusters, formed readily during growth, and unintentional n-type conductivity of the nominally undoped films, including surface electron-accumulation layers via the Fermi level pinning into the conduction band. Plasma nitridation eliminates even large In clusters from the surface by changing them to two-dimensional InN [Yamaguchi and Nanishi, Appl. Phys. Expr. 2, 051001 (2009)]. Here we utilized a similar approach, that is, nitridation of In-covered surfaces with ammonia (NH3) to grow thin, up to 25 nm thick polar InN films on Si(111) and GaN(0001) substrates. By means of scanning tunneling microscopy and spectroscopy, as well as photoelectron spectroscopy, we show that this simple NH3 nitridation provides the hitherto not reported formation of polar InN(000-1) films with the surface Fermi level close to the valence band maximum, as recent calculations [Belabbes et al., Phys. Rev. B 84, 205304 (2011)] predict. DOI: 10.1103/PhysRevB.86.245304
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| 46. |
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| 47. |
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| 48. |
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| 49. |
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| 50. |
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