Atomistic Simulation of Temperature Dependent Magnetic Properties of Hole Doped 2H-VSe₂ Bilayer

Abstract

Density functional theory calculations provide very accurate physical quantities at zero Kelvin. Nonetheless, it is necessary to understand how the physical quantities are changed at finite temperatures for real device application purposes. Here, we investigate the finite temperature dependent magnetic properties of hole doped 2H-VSe₂ bilayer structure using atomistic simulation. We find that the Curie temperature of 600 K at the hole concentration of 2.27×10SUP20/SUP cmSUP-3/SUP, and this is enhanced to 620 K at the hole concentration of 3.01×10SUP20/SUP cmSUP-3/SUP. We fit the temperature dependent magnetization curve (M(T)) using both Curie-Bloch and Kuz’min equations. We also calculate temperature dependent magnetic anisotropy energy. We find that the magnetic anisotropy energy is almost linearly decreased with increasing temperature. Besides, we obtain that the normalized temperature dependent anisotropy constant [K(T)/K(0)] shows the relation to the temperature dependent magnetization curve of [M(T)/M(0)] SUP2.9/SUP, and this is well converged with the exponent of 2.9 in the Callen-Callen theory.