Study of V substitution effect on structural and electronic and magnetic properties of Zn_(1-x)V_xO 0 ≤ x ≤ 0.5 by first principles calculations

摘要

In this paper some structural, magnetic and electronic properties of Zn_(1-x)V_xO for 0 ≤ x ≤ 0.5, such as optimized lattice constant, cohesive energy, formation enthalpy, density of states, band structure, effective mass and Fermi surface are being investigated. In calculating these properties first principle approach is being used. The calculations performed using DFT theory with full potential linear augmented plane wave (FP-LAPW) and GGA approximation. It is shown that by substituting V instead of Zn, Zn_(1-x)V_xO compound will gain magnetic properties. The band structure of Zn_(1-x)V_xO shows that metallic behavior increases with increasing substituted V. This substitution increases extremal area in Fermi surface around Γ point. The results obtained from calculated cohesive energy and formation enthalpy show that substituting V increases the stability of Zn_(1-x)V_xO. The calculated band gap is in a good agreement with other theoretical results.