A strategic high throughput search for identifying stable Li based half Heusler alloys for spintronics applications

Abstract

In this work, high throughput DFT calculations are performed on the alkali metal-based half Heusler alloys; LiY${}_p$Y${}_{1-p}^{\prime }$S (Y, Y${}^{\prime }$ = V, Cr, Mn, Fe, Co, Ni and $p$ = 0, 0.25, 0.5, 0.75, 1). Starting with 243 structural replica, systematic filters are designed to select the energetically and vibrationally favorable compositions by considering the contributions stemming from the magnetic alignments of the ions. Thereby, 26 dynamically stable magnetic compositions are identified, of which 10 are found to be ferromagnetic (FM), 4 antiferromagnetic (AFM) and 12 ferrimagnetic (FiM). 4 FM and 8 FiM ones are found to show 100 $\%$ spin polarization. Further, tetragonal distortion is found to be present in 4 FM, 3 FiM and 4 AFM compositions, which indicates the possibility of easy-axis magnetocrystalline anisotropy. The ferromagnetic LiFe${}_{0.5}$Mn${}_{0.5}$S and antiferromagnetic LiFeS are found to have the most prominent easy-axis magnetocrystalline anisotropy.

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