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We report the structural, magneto-electronic, mechanical and thermo-physical properties of barium based Ba2ZnReO6 double perovskite using full potential linearized augmented plane wave method (FPLAPW). The structural characterization in all possible magnetic states and band profile display Fm-3m as stable phase group with half-metallic nature. The optimized lattice parameter of 8.080 Å and band gap of 2.49 eV show fair agreement with experimental results. The magnetic properties define the Re+6 (5d1, t2g1) orbital electron responsible for showing the ferromagnetic interaction together with half-metallic nature and integral spin magnetic moment of 1.0 􀈝B. [ABSTRACT FROM AUTHOR]

The electronic structure and transport properties of Fe2TiSn Heusler alloy are investigated by means of ab-initio calculations. Fe2TiSn alloy crystallize in Fm-3m structure with the lattice constant of 6.02 Å. The spin-polarized electronic band structure for both spin states divulges that Fe2TiSn is an indirect band gap semiconductor with a band gap of 0.6 eV. Influence of pressure shows extensive effect on the electronic structure, though no magnetic transition was observed. Increasing the pressure significantly reduces the band gap of the material, beyond 30 GPa Fe2TiSn becomes metallic in nature. The effect of varying chemical potential on the Seebeck coefficient and power factor were also observed. Fe2TiSn Heusler alloy presents decent Seebeck coefficient and power factor, with both n-type as well as p-type are ideal for achieving high thermoelectric performance. [ABSTRACT FROM AUTHOR]

We have analyzed the structural stability of half-metallic ferromagnetic Co2MnAs alloys by full-potential linearized augmented plane-wave method. The total magnetic moment of Co2MnAs is found to be 6.00 µB, and follows Slater-Pauling rule of Zt −24. The structural study reveals ferromagnetic phase as stable phase with optimized lattice parameter 5.79 Ǻ. The elastic parameters like bulk, Young’s and shear moduli, Pugh’s ratio etc. have been put together to demonstrate their mechanical behavior. [ABSTRACT FROM AUTHOR]

Here we comment on the structural and mechanical properties of double perovskite Ba2LuSbO6 for first time, via ab-initio method. Full potential Linearized augmented plane wave (FP-LAPW) method in two approximations, local spin density approximation (LSDA) and generalized gradient approximation (GGA), reveal second one predicts the correct ground state properties. The calculated lattice constant is found consistent with the experimental result. Second order elastic constants and other elastic moduli were calculated. The computed mechanical parameters reveal the brittle anisotropic nature of Ba2LuSbO6. [ABSTRACT FROM AUTHOR]

We report the structural, magneto-electronic, mechanical and thermo-physical properties of barium based Ba2ZnReO6 double perovskite using full potential linearized augmented plane wave method (FPLAPW). The structural characterization in all possible magnetic states and band profile display Fm-3m as stable phase group with half-metallic nature. The optimized lattice parameter of 8.080 Å and band gap of 2.49 eV show fair agreement with experimental results. The magnetic properties define the Re+6 (5d1, t2g1) orbital electron responsible for showing the ferromagnetic interaction together with half-metallic nature and integral spin magnetic moment of 1.0 􀈝B. [ABSTRACT FROM AUTHOR]

Here we comment on the structural and mechanical properties of double perovskite Ba2LuSbO6 for first time, via ab-initio method. Full potential Linearized augmented plane wave (FP-LAPW) method in two approximations, local spin density approximation (LSDA) and generalized gradient approximation (GGA), reveal second one predicts the correct ground state properties. The calculated lattice constant is found consistent with the experimental result. Second order elastic constants and other elastic moduli were calculated. The computed mechanical parameters reveal the brittle anisotropic nature of Ba2LuSbO6. [ABSTRACT FROM AUTHOR]