2022/07/07 by Harish K. Singh, Singh, Harish K., Amit Sehrawat +11
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #FOS: Physical sciences #Layered Double Hydroxides Synthesis and Applications #Materials Science (cond-mat.mtrl-sci) #Thermal Expansion and Ionic Conductivity
paper · pdf · doi:10.48550/arxiv.2207.03365
openalex publication_date 2022/07/07 · openalex created_date 2023/01/03 · openalex updated_date 2026/08/01
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 M3X2Z2 (M = Cr, Mn, Fe, Co, and Ni; X is one of the elements from Li to Bi except noble gases and 4f 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.