Structural and elastic properties of WSe2: first-principles calculations

Abstract

Abstract By using the first principle’ density functional theory, we calculated the structural and elastic properties of WSe2 crystals under different pressures. The results show that the compressibility of WSe2 in the c-direction is much greater than that in the a-direction. The results of the elastic constants reveal that WSe2 is mechanically stable under pressure 0 GPa to 50 GPa. The calculation results of elasticity-relevant properties show that the WSe2 crystal is a brittle material and is solid with interatomic forces.