Electronic and magnetic properties of single-layer MPX${}_3$ metal phosphorous trichalcogenides

Abstract

We systematically investigate the electronic structure and magnetic properties of two dimensional (2D) MPX${}_3$ (M= V, Cr, Mn, Fe, Co, Ni, Cu, Zn, and X = S, Se, Te) transition metal chacogenophosphates to examine their potential role as single-layer van der Waals materials that exhibit magnetic order. Our {\em ab initio} calculations predict that most of these single-layer materials are antiferromagnetic semiconductors. The band gaps of the antiferromagnetic states decrease as the atomic number of the chalcogen atom increases (from S to Se, Te), leading in some cases to half-metallic ferromagnetic states or to non-magnetic metallic states. We find that the phase transition from antiferromagnetic semiconductor to ferromagnetic half-metal can be controlled by gating or by strain engineering. The sensitive interdependence we find between magnetic, structural, and electronic properties establishes the potential of this 2D materials class for applications in spintronics.

arXiv commentPublished manuscript with supplementary information. 16 pages 8 figures and 4 tables for the main text. 33 pages 20 figures 8 tables in total

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• Evolution of magnetic order in van-der-Waals antiferromagnet FePS${}_3$ through insulator-metal transition
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