Structural stability, electronic, magnetic and optical properties of zincblende Zn0.5V0.5Te under pressure

Abstract

The structural stability, electronic, magnetic and optical properties of zincblende Zn0.5V0.5Te under pressures 0–5 GPa are investigated by the spin-polarized first-principles calculation. Under pressure, the Zn0.5V0.5Te is always half-metal with the total magnetic moment μtot of 3μB/cell mainly contributed by V2+ ion, but the spin-down channel opens a band gap. The Zn0.5V0.5Te also behaves in a ductile manner and is mechanical stable until 3.78 GPa pressure. The static dielectric function ε1(0) and refractive index n(0) increase with pressure. The two absorption peaks located in energy regions 0–20 eV and 35–50 eV not only increase but also shift to the higher energy region (blue shift) with pressure. So the electronic and optical properties of Zn0.5V0.5Te could be tuned through external pressure, which is beneficial to the electronic and optical applications.