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51.
  • Kuzmin, M., et al. (författare)
  • Surface core-level shifts on Ge(111)c(2 x 8) : Experiment and theory
  • 2011
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 83:24, s. 245319-
  • Tidskriftsartikel (refereegranskat)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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52.
  • Laukkanen, P., et al. (författare)
  • Formation and destabilization of Ga interstitials in GaAsN : Experiment and theory
  • 2012
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 86:19, s. 195205-
  • Tidskriftsartikel (refereegranskat)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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53.
  • Lööf, Hans, 1956-, et al. (författare)
  • R&D Strategy, Metropolitan Externalities and Productivity : Evidence from Sweden
  • 2014
  • Ingår i: Industry and Innovation. - London : Informa UK Limited. - 1366-2716 .- 1469-8390. ; 21:2, s. 141-154
  • Tidskriftsartikel (refereegranskat)abstract
    • This paper studies the influence of metropolitan externalities on productivity for different types of long-run R&D engagement based on information from the Community Innovation Survey. We apply a dynamic general method of moments model to a panel of manufacturing and service firms with different locations in Sweden, classified as a metropolitan region, the largest metropolitan region, a metropolitan city, the largest metropolitan city and a nonmetropolitan area. This analysis generates three distinct results. First, the productivity premium associated with persistent R&D is close to 8 per cent in nonmetro locations and about 14 per cent in the largest city. Second, a firm without any R&D engagement does not benefit at all from the external milieu in metro areas. Third, no productivity premium is associated with occasional R&D effort regardless of the firm's location.
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54.
  • Punkkinen, Marko Patrick John, et al. (författare)
  • Oxidized In-containing III-V(100) surfaces : Formation of crystalline oxide films and semiconductor-oxide interfaces
  • 2011
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 83:19, s. 195329-
  • Tidskriftsartikel (refereegranskat)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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55.
  • Århammar, Cecilia, et al. (författare)
  • Unveiling the complex electronic structure of amorphous metal oxides
  • 2011
  • Ingår i: Proceedings of the National Academy of Sciences of the United States of America. - : Proceedings of the National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 108:16, s. 6355-6360
  • Tidskriftsartikel (refereegranskat)abstract
    • Amorphous materials represent a large and important emerging area of material's science. Amorphous oxides are key technological oxides in applications such as a gate dielectric in Complementary metal-oxide semiconductor devices and in Silicon-Oxide-Nitride-Oxide-Silicon and TANOS (TaN-Al2O3-Si3N4-SiO2-Silicon) flash memories. These technologies are required for the high packing density of today's integrated circuits. Therefore the investigation of defect states in these structures is crucial. In this work we present X-ray synchrotron measurements, with an energy resolution which is about 5-10 times higher than is attainable with standard spectrometers, of amorphous alumina. We demonstrate that our experimental results are in agreement with calculated spectra of amorphous alumina which we have generated by stochastic quenching. This first principles method, which we have recently developed, is found to be superior to molecular dynamics in simulating the rapid gas to solid transition that takes place as this material is deposited for thin film applications. We detect and analyze in detail states in the band gap that originate from oxygen pairs. Similar states were previously found in amorphous alumina by other spectroscopic methods and were assigned to oxygen vacancies claimed to act mutually as electron and hole traps. The oxygen pairs which we probe in this work act as hole traps only and will influence the information retention in electronic devices. In amorphous silica oxygen pairs have already been found, thus they may be a feature which is characteristic also of other amorphous metal oxides.
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56.
  • Ahuja, Rajeev, et al. (författare)
  • High-pressure structural transitions in Cm and Am0.5Cm0.5 binary alloy
  • 2006
  • Ingår i: High Pressure Research. - : Informa UK Limited. - 0895-7959 .- 1477-2299. ; 26:4, s. 377-381
  • Tidskriftsartikel (refereegranskat)abstract
    • The high-pressure behaviour of Cm and Am0.5Cm0.5 binary alloy is investigated theoretically using ab initio electronic structure methods. Our calculations reproduce the structural phase transitions, which are observed in recent experiment performed by Heathman et al. [S. Heathman, R.G. Haire, I Le Bihan et al., Science 309 110 (2005)] and Lindbaum et al. [A. Lindbaum, S. Heathman, T. Le Bihan et al., J. Phys: Condens. Matter 15 S2297 (2003)]. Calculated transition pressures are in reasonable agreement with the experimental values. Calculations performed for an antiferromagnetic state are essential to reproduce the stability of Cm-III phase.
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57.
  • Ahuja, Rajeev, et al. (författare)
  • Optical properties of 4H-SiC
  • 2002
  • Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 91:4, s. 2099-2103
  • Tidskriftsartikel (refereegranskat)abstract
    • The optical band gap energy and the dielectric functions of n-type 4H-SiC have been investigated experimentally by transmission spectroscopy and spectroscopic ellipsometry and theoretically by an ab initio full-potential linear muffin-tin-orbital method. We present the real and imaginary parts of the dielectric functions, resolved into the transverse and longitudinal photon moment a, and we show that the anisotropy is small in 4H-SiC. The measurements and the calculations fall closely together in a wide range of energies.
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58.
  • Airiskallio, E., et al. (författare)
  • High temperature oxidation of Fe-Al and Fe-Cr-Al alloys : The role of Cr as a chemically active element
  • 2010
  • Ingår i: Corrosion Science. - : Elsevier BV. - 0010-938X .- 1879-0496. ; 52:10, s. 3394-3404
  • Tidskriftsartikel (refereegranskat)abstract
    • Good high-temperature corrosion resistance of Fe-Al alloys in oxidizing environments is due to the alpha-Al2O3 film which is formed on the surface provided temperature is above 900 degrees C and the Al-content of the alloy exceeds the critical value. Ab initio calculations combined with experiments on Fe-13Al, Fe-18Al, Fe-23Al and Fe-10Cr-10Al alloys show that the beneficial effect of Cr on the oxidation resistance is significantly related to bulk effects. The comparison of experimental and calculated results indicates a clear correlation between the Fe-Cr chemical potential difference and the formation of the protective oxide scales. (C) 2010 Elsevier Ltd. All rights reserved.
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59.
  • Airiskallio, E., et al. (författare)
  • Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels : First-principles and Ising model study
  • 2014
  • Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 92, s. 135-140
  • Tidskriftsartikel (refereegranskat)abstract
    • Iron-chromium is the base material for most of the stainless steel grades. Recently, new insights into the origins of fundamental physical and chemical characteristics of Fe-Cr based alloys have been achieved. Some of the new results are quite unexpected and call for further investigations. The present study focuses on the magnetic contribution in the atomic driving forces related to the chemical composition in Fe-Cr when alloyed with Al, Ti, V, Mn, Co, Ni, and Mo. Using the ab initio exact muffin-tin orbitals method combined with an Ising-type spin model, we demonstrate that the magnetic moment of the solute atoms with the induced changes in the magnetic moments of the host atoms form the main factor in determining the mixing energy and chemical potentials of low-Cr Fe-Cr based alloys. The results obtained in the present work are related to the designing and tuning of the microstructure and corrosion protection of low-Cr steels.
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60.
  • Airiskallio, E., et al. (författare)
  • Third element effect in the surface zone of Fe-Cr-Al alloys
  • 2010
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 81:3
  • Tidskriftsartikel (refereegranskat)abstract
    • The third element effect to improve the high temperature corrosion resistance of the low-Al Fe-Cr-Al alloys is suggested to involve a mechanism that boosts the recovering of the Al concentration to the required level in the Al-depleted zone beneath the oxide layer. We propose that the key factor in this mechanism is the coexistent Cr depletion that helps to maintain a sufficient Al content in the depleted zone. Several previous experiments related to our study support that conditions for such a mechanism to be functional prevail in real oxidation processes of Fe-Cr-Al alloys.
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