Effect of strain on the electronic and magnetic properties of bilayer T-phase VS[formula omitted]: A first-principles study

Abstract

Using the Density Functional Theory (DFT) calculations, we determined the electronic and magnetic properties of a T-phase VS2 bilayer as a function of tensile and compressive strain. First, we determine the ground state structural parameters and then the band structure, magnetic anisotropy, exchange parameters, and Curie temperature. Variation of these parameters with the strain is carefully analyzed and described. The easy-plane anisotropy, which is rather small in the absence of strain, becomes remarkably enhanced by tensile strain and reduced almost to zero by compressive strain. We also show that the exchange parameters and the Curie temperature are remarkably reduced for the compressive strains below roughly −4%.