Abstract
Based on the previous research and summary, a new half-metallic Heusler alloy FeCrAs have been proposed. The density functional theory of spin polarization is calculated by using the first-principles calculation software CASTEP to determine the lattice constants of FeCrAs compounds in half-Heusler structure. The effect of each element on its half-metallicity and the formation of band gap are calculated. The total magnetic moment is calculated and verified theoretically. The range of lattice distortion which keeps half -metallic properties was studied to ensure its half-metallic properties. In the calculation process, the role of Fe atom in the crystal cell, based on the theory of level splitting in the crystal field of the complexes, has been studied. According to the calculations, the FeCrAs compound of Half-Heusler phase is a new Heusler alloy.
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