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

TL;DR

This study uses high-throughput DFT and ASD simulations to identify stable magnetic half-antiperovskites with stacked kagome lattices, revealing 34 compounds with specific magnetic orders.

Contribution

It introduces a comprehensive computational screening method for magnetic HAPs, predicting their stability and magnetic ground states across a large composition space.

Findings

23 compounds stabilized in non-collinear AFM state

11 compounds exhibit ferromagnetic order

930 HAP compositions analyzed

Abstract

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 functional theory (DFT) and atomistic spin dynamics (ASD) simulations to predict stable magnetic HAPs M$_3$X$_2$Z$_2$ (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 evaluated. 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 behavior 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.