High-throughput screening of half-antiperovskites with a stacked kagome lattice

Half-antiperovskites (HAPs) are a class of materials consisting of stacked kagome lattices and thus host exotic magnetic and electronic states. We perform high-throughput calculations based on density func-tional theory (DFT) and atomistic spin dynamics (ASD) simulations to predict stable magnetic HAPs M3X2Z2 (M = Cr, Mn, Fe, Co, and Ni; X is one of the elements from Li to Bi except noble gases and 4 f rare-earth metals; Z = S, Se, and Te), with both thermodynamical and mechanical stabilities evalu-ated. Additionally, the magnetic ground states are obtained by utilizing DFT calculations combined with the ASD simulations. The existing spin frustration in an AFM kagome lattice manifests as competing be-havior of the in-plane FM and AFM couplings. For a total number of 930 HAP compositions considered, we have found 23 compounds that are stabilized at non-collinear antiferromagnetic (AFM) state and 11 compounds that possess ferromagnetic (FM) order.(c) 2022 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Automated summary

We use density functional theory (DFT) and atomistic spin dynamics (ASD) simulations to predict stable magnetic half-antiperovskites (HAPs) M3X2Z2 and evaluate their thermodynamical and mechanical stabilities. The magnetic ground states are obtained by combining DFT calculations with ASD simulations. We have found 23 compounds stabilized at non-collinear antiferromagnetic (AFM) state and 11 compounds with ferromagnetic (FM) order out of 930 HAP compositions considered.