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• W906924129 abstract "The electronic and magnetic properties of Mn2CuSi and Mn2ZnSi Heusler alloys have been investigated using full-potential linearized augmented plane wave method. The optimized equilibrium lattice parameters in stable F-43m configuration are found to be 5.75 Å for Mn2CuSi and 5.80 Å for Mn2ZnSi. Spin-resolved calculations show that the Mn atoms at inequivalent Wyckoff positions have different contributions to the total magnetic moment in the unit cell. The anti-parallel magnetic moments of inequivalent Mn atoms sum to an integer with total magnetic moment per unit cell. The 100% spin-polarization at Fermi energy together with the total magnetic moment of 1.0 µB for Mn2CuSi and 2.0 µB for Mn2ZnSi per unit cell, predict that the materials follow MT=ZT – 28 Slater–Pauling rule. Both the materials under study exhibit half-metallicity with an energy gap in the spin-down channels. In the study, we predict a rather fine value of Seebeck coefficient. Further, the decreasing electrical conductivity with temperature shows a metallic character in spin-up configurations, while the electrical conductivity of spin-down states follows a semiconductor-like trend." @default.
• W906924129 created "2016-06-24" @default.
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• W906924129 date "2015-12-01" @default.
• W906924129 modified "2023-09-25" @default.
• W906924129 title "Investigation of electronic structure, magnetic and transport properties of half-metallic Mn2CuSi and Mn2ZnSi Heusler alloys" @default.
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• W906924129 doi "https://doi.org/10.1016/j.jmmm.2015.07.022" @default.
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