Mar 16, 2022 · In this work, high throughput DFT calculations are performed on the alkali metal-based half Heusler alloys; LiY p Y 1 − p ′ S (Y, Y ′ = 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 favorablepositions by considering the contributions stemming from the …
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