Abstract
AbstractThe ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of L21 Mn2NbSi were systematically investigated using first‐principles calculations within the framework of density functional theory. The calculated ground‐state bulk properties are found to be in good agreement with the available values. The calculated elastic constants and related properties showed that the compound is mechanically stable, intrinsically ductile and elastically anisotropic. The calculations of the electronic structures and magnetic properties at different lattice constants showed that the half‐metallic ferrimagnetism of the compound is maintained in the lattice constant range from 6.2 to 6.6 Å. These results showed that the L21 Mn2NbSi has a potential application in spintronic devices due to its half‐metallic ferrimagnetism with low total magnetic moment.
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