The intrinsic ferromagnetic half-metals with high Curie temperature of tetragonal XCrS4 (X=Ti, Zr) monolayer

Abstract

Two-dimensional intrinsic magnetic materials with a high Curie temperature (TC) and 100% spin-polarization are highly desirable for creating spintronic devices. In this work, the electronic structure and intrinsic magnetism of XCrS4 (X = Ti, Zr) monolayers are predicted by using first-principles calculations. XCrS4 (X = Ti, Zr) monolayer materials exhibit excellent dynamical, thermal, and dynamically stable stability and small binding energy. The band structures show that XCrS4 (X = Ti, Zr) monolayers are intrinsic ferromagnetic (FM) half-metals with wide half-metallic gaps. Monte Carlo simulations based on the Heisenberg model are used to estimate the Curie temperature (TC) of the TiCrS4 (73 K) and ZrCrS4 (216 K) monolayers. The magnetic performances can be significantly modulated by strain; the TiCrS4 monolayer can undergo FM to antiferromagnetic phase transition under certain uniaxial and biaxial strains. The results indicate that the intrinsic half-metals with higher TC and controllable magnetic properties make XCrS4 (X = Ti, Zr) monolayers enrich the application of nanoscale spintronic devices.