Abstract
The structural, elastic, electronic and magnetic properties of the novel full-Heusler alloys Mn2LiAs and Mn2LiSb are determined to explore their structural stability and half-metallicity. The method used is the first-principles method based on density functional theory. Calculations show that the Hg2CuTi-type structure is more energetically favourable than the conventional Cu2MnAl-type structure and is thermodynamically and mechanically stable for both alloys. The Hg2CuTi-type Mn2LiAs and Mn2LiAs alloys are half-metallic ferrimagnets and have a total magnetic moment of 2.000 μB per formula unit. They follow the Slater-Pauling rule and have an indirect energy gap in the spin-down channels with values of 1.176 and 1.269 eV at equilibrium lattice constants of 5.793 and 6.132 Å, respectively. The half-metallicity is kept within the limits of a wide lattice constant range. The spin polarisation ratio is 100% and the total magnetic moment is 2.000 μB. Mn2LiAs and Mn2LiSb alloys, which can be synthesised via experiments, are promising candidates for spintronic applications.
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