Half antiperovskites VII – DFT modelling of shandites that are isoelectronic to Co3Sn2S2

Abstract

Our discovery of half metal ferromagnetic (HFM) properties on shandite type Co3Sn2S2=Sn2Co3S2 about 20 years ago by DFT calculations opened the gate for fascinating discoveries like giant anomalous Hall effect and Weyl semimetal characteristics. Thereby, interest arose on electronic and magnetic structure effects upon substitution of M=Co and A=Sn sites in and between Co Kagomé layers. Non isoelectronic substitution to A=In or M=Ni causes a decay of magnetic properties to semiconducting diamagnetic InSnCo3S2 or paramagnetic semi metal Ni3Sn2S2. The present study addresses simultanious substitutions on both A and M sites to novel isoelectronic compounds of Co3Sn2S2. Therefore, DFT calculations were performed on model structures MM'2AA'X2 (M=Fe, Co, Ni; A=In, Sn, Sb; X=S). By the given approach, target compositions are identified that are interesting for future investigations and discoveries.