Abstract
Heusler compounds have been remarkable among the materials due to their fascinating properties. These materials are also important in terms of applications in thermoelectric device formation. The Mn2CoCr is one of the Heusler compounds investigated in reference to its band structure and thermo-electric properties by using density functional theory. Mn2CoCr crystallizes in Fm-3m (space group 225) phase and ferromagnetically stable under ambient conditions. We have calculated its bulk modulus, first order pressure derivative of bulk modulus, band structure, density of states, Seebeck coefficient and power factor.
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