First-Principles Study of Electric Field Effects on Magnetic Anisotropy Energy in 2-Dimension VS2

Electric field assisted magnetization switching is an interesting phenomenon for future low power spintronics devices. The Two-dimensional transition metal dichalcogneides (2D TMDs) materials, a few layerd Vanadium disulfide (VS
₂
), has been synthesized experimentally. It's intrinsic magnetism and potential applications as a high-performance functional nanomaterial attracted particular interest. The electronic structure calculations of monolayer VS
₂
were performed using the projector augmented wave (PAW) method with the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) which implemented in VASP code. The energy cutoff for plane-wave basis expansion was set to 400 eV. The total energies were calculated with the convergence criteria 1×10
^-5
eV per unit cell. The magnetic anisotropic energy (MAE) is estimated from the total energy difference between the different magnetization directions: MAE = E[100]-E[001]. In the present work we used the 16×16×1 mesh in k-point sampling. Fig. 1 is a monolayer VS2. Each V atom is surrounded by six neighboring S atoms, while each S atom has three neighboring V atoms, which structure is as same as MoS
₂
monolayer. The calculated lattice constant of monolayer VS2 is 3.17 A. The MAE value of VSe2 is 0.21 meV/f.u.and easy plane is parallel to surface. When applied a small perpendicular electric field about 0.03 meV/A, the MAE value changes it sign and easy plane is perpendiculat to surface which is -0.78 meV/f.u. This value is large than the MAE of 4.8×10
^-3
meV/f.u. Fe in the bulk system. The electric field effects on the magnetic anisotropy in VS
₂
are presented in Fig. 2. When applied a small perpendicular electric field make a great changes of the MAE. There are very rare materials can be reversed the magnetic orientation when applied a small electric field. We hope that this studied material has a great potential in spintronics applications.