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| 2. |
- Alling, Björn, et al.
(författare)
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Metastability of fcc-related Si-N phases
- 2008
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 78:13, s. 132103-132103
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Tidskriftsartikel (refereegranskat)abstract
- The phenomenon of superhardening in TiN/SiNx nanocomposites and the prediction of extreme hardness in bulk gamma-Si3N4 have attracted a large interest to this material system. Attempts to explain the experimental findings by means of first-principles calculations have so far been limited to static calculations. The dynamical stability of suggested structures of the SiNx tissue phase critical for the understanding of the nanocomposites is thus unknown. Here, we present a theoretical study of the phonon-dispersion relations of B1 and B3 SiN. We show that both phases previously considered as metastable are dynamically unstable. Instead, two pseudo-B3 Si3N4 phases derived from a L1(2)- or D0(22)-type distribution of Si vacancies are dynamically stable and might explain recent experimental findings of epitaxial SiNx in TiN/SiNx multilayers.
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| 3. |
- Andersson, Magnus, et al.
(författare)
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Magnetoresistance and Hall effect of the complex metal alloy Mg2Al3
- 2008
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 78:2
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Tidskriftsartikel (refereegranskat)abstract
- Unusual electronic transport properties have been found in the rhombohedral beta'-phase of the complex metallic alloy Mg2Al3. The magnetoresistance (MR) is 2 orders of magnitude larger than in the related cubic beta-Mg2Al3-phase and Kohler's rule is strongly violated in the beta'-phase at higher temperatures. Above about 100 K the Hall coefficient R-H of the beta- and beta'-phases are similar and free-electron-like, while in the beta'-phase, R-H changes sign with decreasing temperature at low fields. We have inquired into the sources of these transport anomalies, but have not been able to clearly identify the grounds. Several conventional mechanisms for a large magnetoresistance are discussed, and found not to be applicable. The different properties in the beta- and the beta'-phases are puzzling since the magnitudes of the electrical resistivities are similar and omega(c)tau (cyclotron frequencyxscattering time) is equally small in both phases. The similar temperature range in which anomalies occur in the beta'-phase in the resistivity, the Hall effect, and the magnetoresistance indicates an electronic transition or a change of the electron structure in this phase below about 100 K.
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| 4. |
- Andersson, Ove, et al.
(författare)
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Collapse of an ice clathrate under pressure observed via thermal conductivity measurements
- 2008
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 78, s. 174201-
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Tidskriftsartikel (refereegranskat)abstract
- Irreversible transformation of the tetrahydrofuran ice clathrate at 130 K was studied by measuring thermal conductivity k with increase in pressure p. Initially, k increases slowly with p up to 0.75 GPa where it levels off, is roughly constant up to 0.95 GPa, then decreases up to 1.05 GPa. Pressure collapses the clathrate structure, plausibly beginning with lattice distortion, and k increases at 1.05 GPa in a sharp sigmoid-shape manner due to large densification until the transformation is complete at 1.25 GPa. This is the opposite of that found for ice whose k decreases first slowly with increase in p and then rapidly in an inverted sigmoidshape manner [O. Andersson and H. Suga, Phys. Rev. B 65, 140201 (2002)]. At 1.08 GPa and 131 K, k increases with time t (s) according to exp(t /2945), which is also the opposite of the collapse of ice [G. P. Johari and O. Andersson, Phys. Rev. B 70, 184108 (2004)]. The difference in its behavior is attributed to strong phonon scattering from the tetrahydrofuran guest molecules. k of the collapsed clathrate is 30% less than that for the collapsed ice, which is comparable with the 25% lesser k of the tetrahydrofuran-water solution from k of water at ambient pressure. On depressurizing at 130 K, k decreases progressively more rapidly and k of the collapsed state at 0.3 GPa is slightly lower than that of the as-made clathrate, showing that its original structure is not recovered.
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| 5. |
- Andreasson, Jakob, 1975, et al.
(författare)
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Electron-phonon interactions in perovskites containing Fe and Cr studied by Raman scattering using oxygen-isotope and cation substitution
- 2008
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X .- 2469-9950 .- 2469-9969. ; 78:23, s. 235103-
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Tidskriftsartikel (refereegranskat)abstract
- We use temperature-dependent inelastic light scattering to study the origin of the strong multiphonon scattering of a local oxygen breathing mode present in the mixed B-site orthorhombic (space group Pnma) perovskite LaFe0.5Cr0.5O3 but absent in isostructural LaFeO3 and LaCrO3. It is seen that the multiphonon scattering is critically sensitive to the presence of both Fe and Cr ions on the B site. These results support our interpretation that the multiphonon scattering is activated by local electron-phonon interactions according to the Franck-Condon picture following an Fe-Cr charge transfer. Further, O-18 substitution is performed on the x=0, 0.04, and 0.5 compounds and clearly shows that all modes appearing above the first-order phonon-scattering region in these compounds originate from higher-order oxygen stretching vibrations. In particular this is the case for the strong second-order scattering dominating the scattering response in LaFeO3. Accordingly we propose that these modes are generated by infrared-active longitudinal optical (IR LO) two-phonon and combination scattering activated by Frohlich interaction. For x=0.02 and 0.04 the characteristic IR LO two-phonon and Franck-Condon multiphonon-scattering profiles mix. We also study the influence of isovalent cation substitution and Sr doping in AFe(0.5)Cr(0.5)O(3) (A=La, Nd, and Gd) and La1-ySryFe0.5Cr0.5O3-delta (y=0, 0.16, and 0.5) on the strong electron-phonon coupling present in LaFe0.5Cr0.5O3. The Franck-Condon effect in LaFe0.5Cr0.5O3, is not significantly affected by isovalent A-site substitution, despite the increasing orthorhombic distortion associated with decreasing A-site ionic radii. On the contrary, aliovalent Sr doping causes a rapid decrease in the Franck-Condon scattering. This shows that the strong electron-phonon coupling in these compounds is highly sensitive to local lattice and electronic decoherence but insensitive to global lattice distortions. Finally, a preliminary assignment of the A(g) and B-2g phonon modes in AFe(0.5)Cr(0.5)O(3) (A=La, Nd, and Gd) is made based on the present observations and published results for LaCrO3 and AMnO(3). The modes associated with oxygen octahedral tilt and bending vibrations are heavily influenced by the magnitude of the orthorhombic distortion.
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| 6. |
- Armiento, Rickard, et al.
(författare)
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Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional
- 2008
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 77:16, s. 165106-
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Tidskriftsartikel (refereegranskat)abstract
- An exchange potential functional is constructed from semi-local quantities and is shown to reproduce hydrogen chain polarizabilities with the same accuracy as exact exchange methods. We discuss the exchange potential features that are essential for accurate polarizability calculations, i.e., derivative discontinuities and the potential step structure. The possibility of a future generalization of the methods into a complete semi-local exchange-correlation functional is discussed.
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| 7. |
- Asker Göransson, Christian, et al.
(författare)
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First-principles solution to the problem of Mo lattice stability
- 2008
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 77:22
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Tidskriftsartikel (refereegranskat)abstract
- The energy differences between the ground state body-centered structure and closed-packed face-centered structure for transition metals in the middle of the series show unusually large disagreements when they are obtained by the thermochemical approach based on the analysis of experimental data or by first-principles electronic structure calculations. Considering a typical example, the lattice stability of Mo, we present a solution to this long-standing problem. We carry out ab initio molecular dynamics simulations for the two phases at high temperature and show that the configurational energy difference approaches the value derived by means of the thermochemical approach. The main contribution to the effect comes from the modification of the canonical band structure due to anharmonic thermal motion at high temperature.
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| 8. |
- Azad, A.K., et al.
(författare)
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Spin-glass transition in a La-doped Sr2MnWO6 double perovskite
- 2008
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Ingår i: PHYSICAL REVIEW B. ; 77:6, s. 064418-
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Tidskriftsartikel (refereegranskat)abstract
- Polycrystalline Sr2-xLaxMnWO6 (x=0.25 and 0.5) materials have been prepared by a traditional solid state sintering method and studied by neutron powder diffraction (NPD) and magnetization measurements. Rietveld analysis of the temperature dependent NPD data shows that the compounds crystallize in monoclinic symmetry (space group P2(1)/n). The unit cell volume decreases with increasing La3+ concentration at the A site. The crystal structure contains alternating MnO6 and WO6 octahedra, considerably tilted due to the relative small size of the cations that occupy the A sublattice of the perovskite. ac and dc magnetization measurements show a destruction of the low temperature antiferromagnetic phase by electron doping through substitution of Sr2+ for La3+. The electron doping creates a mixed tungsten valence (W6+/W5+) resulting in a low temperature spin-glass state.
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| 9. |
- Babaev, Egor
(författare)
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Vortex matter, effective magnetic charges, and generalizations of the dipolar superfluidity concept in layered systems
- 2008
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 77:5
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Tidskriftsartikel (refereegranskat)abstract
- In the first part of this paper, we discuss electrodynamics of an excitonic condensate in a bilayer. We show that under certain conditions, the system has a dominant energy scale and is described by the effective electrodynamics with "planar magnetic charges." In the second part of the paper, we point out that a vortex liquid state in bilayer superconductors also possesses dipolar superfluid modes and establish equivalence mapping between this state and a dipolar excitonic condensate. We point out that a vortex liquid state in a N-layer superconductor possesses multiple topologically coupled dipolar superfluid modes and therefore represents a generalization of the dipolar superfluidity concept.
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| 10. |
- Basylko, S. A., et al.
(författare)
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One-dimensional Kondo lattice model studied through numerical diagonalization
- 2008
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 77:7
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Tidskriftsartikel (refereegranskat)abstract
- The one-dimensional Kondo lattice model is studied by means of the numerical diagonalization method. By using massively parallel computations, we were able to study lattices large enough to obtain convergent results for electron densities n <= 2/3. For such densities, an additional ferromagnetic region is found inside the paramagnetic phase. Also, a region is found where the localized spins participate in the low-energy dynamics together with the conduction electrons, thus resulting in a large Fermi surface. These results are an independent confirmation of previous density matrix renormalization group results.
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