| 1. |
- Adey, J., et al.
(author)
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Theory of boron-vacancy complexes in silicon
- 2005
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 71:16, s. 165211-
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Journal article (peer-reviewed)abstract
- The substitutional boron-vacancy BsV complex in silicon is investigated using the local density functional theory. These theoretical results give an explanation of the experimentally reported, well established metastability of the boron-related defect observed in p-type silicon irradiated at low temperature and of the two hole transitions that are observed to be associated with one of the configurations of the metastable defect. BsV is found to have several stable configurations, depending on charge state. In the positive charge state the second nearest neighbor configuration with C1 symmetry is almost degenerate with the second nearest neighbor configuration that has C1h symmetry since the bond reconstruction is weakened by the removal of electrons from the center. A third nearest neighbor configuration of BsV has the lowest energy in the negative charge state. An assignment of the three energy levels associated with BsV is made. The experimentally observed Ev+0.31 eV and Ev+0.37 eV levels are related to the donor levels of second nearest neighbor BsV with C1 and C1h symmetry respectively. The observed Ev+0.11 eV level is assigned to the vertical donor level of the third nearest neighbor configuration. The boron-divacancy complex BsV2 is also studied and is found to be stable with a binding energy between V2 and Bs of around 0.2 eV. Its energy levels lie close to those of the V2. However, the defect is likely to be an important defect only in heavily doped material.
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| 2. |
- Andersson, David A., et al.
(author)
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Thermodynamics of structural vacancies in titanium monoxide from first principles calculations
- 2005
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 71:14, s. 144101-
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Journal article (peer-reviewed)abstract
- The structure, stability and electronic properties of the low oxygen oxides of titanium, TiOx with 1/3 <= x <= 3/2, have been studied by means of accurate first-principles calculations. In both stoichiometric and nonstoichiometric TiO there are large fractions of vacant lattice sites. These so-called structural vacancies are essential for understanding the properties and phase stability of titanium oxides. Structures with an ordered arrangement of vacancies were treated with a plane wave pseudo-potential method, while calculations for structures with disordered vacancies were performed within the framework of the Korringa-Kohn-Rostoker Green's function technique. The relaxed structural parameters in general compare well with experimental data, though some discrepancies exist for stoichiometric TiO in the ideal B1 structure, i.e., without any vacancies. The equation of state as well as the elastic properties are also derived. A monoclinic, vacancy-containing, structure of stoichiometric TiO is confirmed to be stable at low temperature and pressure. Experimentally a transition from a stoichiometric cubic structure with disordered vacancies to the ideal B1 structure without any vacancies has been observed at high pressure. It is discussed how this experimental observation relates to the present theoretical results for defect-containing and defect-free TiO.
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| 3. |
- Andersson, Jon M., et al.
(author)
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Ab initio calculations on the effects of additives on alumina phase stability
- 2005
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In: Physical review. B, Condensed matter and materials physics. - 1098-0121 .- 1550-235X. ; 71:014101, s. 014101-
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Journal article (peer-reviewed)abstract
- The effects of substitutional additives on the properties and phase stability of - and -alumina (Al2O3), are investigated by density functional theory total energy calculations. The dopants explored are 5 at. % of Cr, Mo, Co, and As substituting for Al, respectively, N and S substituting for O, in the and lattices. Overall, the results show that it is possible to shift, and even reverse, the relative stability between - and -alumina by substitutional additives. The alumina bulk moduli are, in general, only slightly affected by the dopants but density of states profiles reveal additional peaks in the alumina band gaps. We also show that phase separations into pure oxides are energetically favored over doped alumina formation, and we present results on a number of previously unstudied binary oxides.
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| 4. |
- Araujo, Carlos Moyses, et al.
(author)
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Pressure-induced structural phase transition in NaBH4
- 2005
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 72:5, s. 054125-
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Journal article (peer-reviewed)abstract
- We present a combined experimental and theoretical study of the technologically important NaBH4 compound under high pressure. Using Raman spectroscopy at room temperature, we have found that NaBH4 undergoes a structural phase transformation starting at 10.0 GPa with the pure high-pressure phase being established above 15.0 GPa. In order to compare the Raman data recorded under high pressure with the low-temperature tetragonal phase of NaBH4, we have also performed a cooling experiment. The known order-disorder transition from the fcc to the tetragonal structure was then observed. However, the new high pressure phase does not correspond to this low-temperature structure. Using first-principle calculations based on the density functional theory, we show that the high-pressure phase corresponds to the alpha-LiAlH4–type structure. We have found a good agreement between the measured and calculated transition pressures. Additionally, we present the electronic structure of both the fcc and the high-pressure phases.
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| 5. |
- Araujo, Carlos Moyses, et al.
(author)
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Vacancy Mediated Hydrogen Desorption in NaAlH4
- 2005
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In: Physical Review B. - 1098-0121. ; 72:16, s. 165101-
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Journal article (peer-reviewed)abstract
- First principles calculations based on density functional theory are carried out to understand the mechanisms responsible for hydrogen desorption from Ti doped sodium-alanate (NaAlH4). While the energy needed to remove a hydrogen atom from NaAlH4 with Ti substituted either at the Na site or at Al site is found to be significantly lower than that from the pristine NaAlH4, the presence of Na-vacancies is shown to play an even larger role: It is not only an order of magnitude smaller than that from Ti doped sodium alanate, but the removal of hydrogen associated with a Na-vacancy is exothermic with respect to formation of H2 molecule. Furthermore, we show that the unusual stabilization of the magic AlH3 cluster in the vacancy containing sodium-alanate is responsible for this diminished value of hydrogen removal energy. It is suggested that this role of vacancy can be exploited in the design and synthesis of complex light metal hydrides suitable for hydrogen storage.
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| 6. |
- Armiento, Rickard, et al.
(author)
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Functional designed to include surface effects in self-consistent density functional theory
- 2005
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In: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 72:8, s. 085108-
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Journal article (peer-reviewed)abstract
- We design a density-functional-theory (DFT) exchange-correlation functional that enables an accurate treatment of systems with electronic surfaces. Surface-specific approximations for both exchange and correlation energies are developed. A subsystem functional approach is then used: an interpolation index combines the surface functional with a functional for interior regions. When the local density approximation is used in the interior, the result is a straightforward functional for use in self-consistent DFT. The functional is validated for two metals (Al, Pt) and one semiconductor (Si) by calculations of (i) established bulk properties (lattice constants and bulk moduli) and (ii) a property where surface effects exist (the vacancy formation energy). Good and coherent results indicate that this functional may serve well as a universal first choice for solid-state systems and that yet improved functionals can be constructed by this approach.
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| 7. |
- Babaev, Egor, et al.
(author)
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Semi-Meissner state and neither type-I nor type-II superconductivity in multicomponent superconductors
- 2005
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 72:18
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Journal article (peer-reviewed)abstract
- Traditionally, superconductors are categorized as type I or type II. Type-I superconductors support only Meissner and normal states, while type-II superconductors form magnetic vortices in sufficiently strong applied magnetic fields. Recently there has been much interest in superconducting systems with several species of condensates, in fields ranging from condensed matter to high energy physics. Here we show that the classification into types I and II is insufficient for such multicomponent superconductors. We obtain solutions representing thermodynamically stable vortices with properties falling outside the usual type-I/type-II dichotomy, in that they have the following features: (i) Pippard electrodynamics, (ii) interaction potential with long-range attractive and short-range repulsive parts, (iii) for an n-quantum vortex, a nonmonotonic ratio E(n)/n where E(n) is the energy per unit length, (iv) energetic preference for nonaxisymmetric vortex states, vortex molecules. Consequently, these superconductors exhibit an emerging first order transition into a semi-Meissner state, an inhomogeneous state comprising a mixture of domains of two-component Meissner state and vortex clusters.
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| 8. |
- Bergqvist, Lars, 1976-, et al.
(author)
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Magnetic properties and disorder effects in diluted magnetic semiconductors
- 2005
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In: Physical Review B Condensed Matter. - : American Physical Society (APS). - 0163-1829 .- 1095-3795. ; 72:19, s. 195210-
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Journal article (peer-reviewed)abstract
- We present calculations of the exchange interactions and critical temperatures for several diluted magnetic semiconductor systems. It is shown that the exchange interactions are dominated by short-ranged interactions that have a strong directional dependence. Using a combination of first-principles calculations of the exchange interactions together with Monte Carlo simulations of the classical Heisenberg model, in which the positional disorder and spin fluctuations are properly included, the calculated critical temperatures are in good agreement with experimantal observations. It is shown that agreement between theory and experiment, as regards ordering temperatures, is obtained only when the magnetic atoms are randomly positioned in a simulation cell which proves that disorder effects play a very important role. The effect of strong electron-electron interaction has been studied by means of the LSDA+U scheme. We investigate in detail the nature of the anisotropic exchange interactions by means of a Fermi surface analysis.
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| 9. |
- Björk, Mikael, et al.
(author)
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Tunable effective g factor in InAs nanowire quantum dots
- 2005
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In: Physical Review B (Condensed Matter and Materials Physics). - 1098-0121. ; 72:20
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Journal article (peer-reviewed)abstract
- We report tunneling spectroscopy measurements of the Zeeman spin splitting in InAs few-electron quantum dots. The dots are formed between two InP barriers in InAs nanowires with a wurtzite crystal structure grown using chemical beam epitaxy. The values of the electron g factors of the first few electrons entering the dot are found to strongly depend on dot size. They range from close to the InAs bulk value in large dots vertical bar g(*)vertical bar=13 down to vertical bar g(*)vertical bar=2.3 for the smallest dots.
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| 10. |
- Burkert, Till, et al.
(author)
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Magnetic anisotropy of L1(0) FePt and Fe1-xMnxPt
- 2005
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 71:13, s. 134411-
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Journal article (peer-reviewed)abstract
- The uniaxial magnetic anisotropy energy (MAE) of L1(0) FePt and Fe1-xMnxPt, x=0-0.25, was studied from first principles using two fully relativistic computational methods, the full-potential linear muffin-tin orbitals method and the exact muffin-tin orbitals method. It was found that the large MAE of 2.8 meV/f.u. is caused by a delicate interaction between the Fe and Pt atoms, where the large spin-orbit coupling of the Pt site and the hybridization between Fe 3d and Pt 5d states is crucial. The effect of random order on the MAE was modeled by mutual alloying of the sublattices within the coherent potential approximation (CPA), and a strong dependence of the MAE on the degree of chemical long-range order was found. The alloying of FePt with Mn was investigated with the virtual crystal approximation and the CPA as well as supercell calculations. The MAE increases up to 33% within the concentration range studied here, an effect that is attributed to band filling. Furthermore, the dependence of the MAE on the structural properties was studied.
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