Electronic and magnetic properties of single-layer MPX3 metal phosphorous trichalcogenides
By B. Chittari, Youngjun Park, Dongkyu Lee, Moonsup Han, Allan H. MacDonald, E. Hwang, Jeil Jung. 2016
237 citations recorded by the source corpus.
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.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/10e3579cd105345a641810810aee5ef24ca73cd0
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In Materials Chemistry
Citations in the corpus
- On the origin of magnetic anisotropy in two dimensional CrI3 (2017, background): “In addition, there is an increasing amount of computational studies predicting magnetic order in large variety of two dimensional materials, such as VS2 and VSe2 [9], K2CuF4 [10], and the family of MPX3, with M the 3d transition metals and X a group VI atom [11].”
- Probing and controlling magnetic states in 2D layered magnetic materials (2019, unknown): “Values of the super-exchange integrals for specific materials are obtained from results from electronic structure calculations (from either the Hubbard-type Hamiltonian or ab initio methods) 8–12, 14, 41, 69 .”