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- W4321196149 endingPage "107367" @default.
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- W4321196149 abstract "The ground state properties of XMnGe (X = Ti, Zr, Hf) magnetic half Heusler alloys have been investigated through density functional theory. Two different exchange correlation functionals (GGA and mBJ) are used to study the reported materials for comparison. By using these approximation methods, we have calculated corresponding lattice constants and ground state energies. The band structure and density of state calculations have been done by computing dispersion curves. From mBJ potential, the reported alloys are predicted to be half metals with semiconducting nature in spin up state and metallic nature in spin down state. The respective band gap for XMnGe (X = Ti, Zr, Hf) is 1.06 e V, 1.13 eV and 1.03 eV. The studied cubic alloys show ductile character and also exhibit directional property. The calculated Seebeck coefficient of XMnGe (X = Ti, Zr, Hf) is −109.4 μV/K, 101.9 μV/K and 128.5 μV/K at 1100 K, 1300 K and 1100 K respectively and the corresponding power factor is 2 × 1012 W/m.K [2].s, 1.4 × 1012 W/m.K [2].s and 1.3 × 1012 W/m.K2.s at respective same temperature. Since, these alloys exhibit half metallic behaviour and also have good thermoelectric nature, they can be used for spin-based electronics and thermoelectric energy applications." @default.
- W4321196149 created "2023-02-18" @default.
- W4321196149 creator A5039707046 @default.
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- W4321196149 date "2023-06-01" @default.
- W4321196149 modified "2023-10-18" @default.
- W4321196149 title "Half metallic Heusler alloys XMnGe (X = Ti, Zr, Hf) for spin flip and thermoelectric device application – Material computations" @default.
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- W4321196149 doi "https://doi.org/10.1016/j.mssp.2023.107367" @default.
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