V. Kanchana

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-tin orbital method. Calculations were performed within the local density approximation (LDA) as well as generalized gradient approximation (GGA) to the exchange correlation potential. The calculated equilibrium lattice constants and bulk moduli are in good agreement with the experimental results, as are the computed elastic constants for CeO2 and ThO2. For PoO2 this is the first quantitative theoretical prediction of the ground state properties, and it still awaits experimental confirmation. The calculations find PoO2 to be a semiconductor with an indirect band gap and elastic constants similar in magnitude to those of CeO2 and ThO2.

Pseudo-half-metallicity in the double perovskite Sr2CrReO6 from density-functional calculations

The electronic structure of the spintronic material Sr2CrReO6 is studied by means of full-potential linear muffin-tin orbital method. Scalar relativistic calculations predict Sr2CrReO6 to be half-metallic with a magnetic moment of 1μB. When spin–orbit coupling is included, the half-metallic gap closes into a pseudo-gap, and an unquenched rhenium orbital moment appears, resulting in a significant increase of the total magnetic moment to 1.28μB. This moment is significantly larger than the experimental moment of 0.9μB. A possible explanation of this discrepancy is that the anti-site disorder in Sr2CrReO6 is significantly larger than hitherto assumed.The electronic structure of the spintronic material Sr

Elastic properties of MgCNi3 - a superconducting perovskite

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Phase Stability and Thermoelectric Properties of the Mineral FeS2: An Ab Initio Study

CrReO

Thermoelectric properties of chalcopyrite type CuGaTe2 and chalcostibite CuSbS2

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Electronic structure of samarium monopnictides and monochalcogenides

is studied by means of full-potential linear muffin-tin orbital method. Scalar relativistic calculations predict Sr

Magnetic moments of W 5d in Ca2CrWO6 and Sr2CrWO6 double perovskites

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Electronic structure, transport, and phonons of SrAgChF (Ch = S,Se,Te): Bulk superlattice thermoelectrics

CrReO

Electronic structure of the ferromagnetic double-perovskites Sr2CrReO6, Sr2CrWO6, and Ba2FeReO6

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HoB4 at high pressure and low temperature: an experimental and theoretical study

to be half-metallic with a magnetic moment of 1