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First-principles study of elastic properties of CeO2, ThO2 and PoO2
Using first-principles density functional calculations, the structural and elastic properties of fluorite type oxides CeO2, ThO2 and PoO2 were studied by means of the full-potential linear muffin-tinExpand
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Self-interaction correction in multiple scattering theory
We propose a simplified version of self-interaction corrected local spin-density (SIC-LSD) approximation, based on multiple scattering theory, which implements self-interaction correction locally,Expand
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Effect of van der Waals interactions on the structural and elastic properties of black phosphorus
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters haveExpand
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Understanding the valency of rare earths from first-principles theory
The rare-earth metals have high magnetic moments and a diverse range of magnetic structures. Their magnetic properties are determined by the occupancy of the strongly localized 4f electronic shells,Expand
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Theory of point defects in GaN, AlN, and BN: Relaxation and pressure effects
Native defects and some common dopants in cubic GaN, AlN, and BN are examined by means ofab initio calculations using a supercell approach in connection with the full potential linear muffin-tinExpand
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Domain wall propagation and nucleation in a metastable two-level system.
We present a dynamical description and analysis of nonequilibrium transitions in the noisy one-dimensional Ginzburg-Landau equation for an extensive system based on a weak noise canonical phase spaceExpand
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Electronic Structure of Rare Earth Oxides
The electronic structures of dioxides, REO{sub 2}, and sesquioxides, RE{sub 2}O{sub 3}, of the rare earths, RE = Ce, Pr, Nd,Pm, Sm,Eu, Gd,Tb, Dy and Ho, are calculated with theExpand
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Bulk modulus of CeO2 and PrO2—An experimental and theoretical study
The high-pressure structural behaviour of CeO2 and PrO2 has been investigated by synchrotron X-ray diffraction at pressures up to 20 and 35 GPa, respectively. The experiments are accompanied by firstExpand
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Electronic structures of normal and inverse spinel ferrites from first principles
We apply the self-interaction corrected local spin density approximation to study the electronic structure and magnetic properties of the spinel ferritesExpand
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