The structural, electronic, magnetic and optical properties of the Zn0.75V0.25Te alloy under pressure.

Abstract The effects of the pressure on the structural, electronic, magnetic and optical properties of the Zn 0.75 V 0.25 Te alloy have been investigated by density functional calculations. The ductile characteristic and the half-metallic feature of Zn 0.75 V 0.25 Te alloy under pressure are found. The band structures with a color scale indicating the contribution weights from V and Te + Zn atoms show that V element is dominant in the spin-up channel crossing the Fermi level but there is a band gap in the spin-down channel. The half-metallic feature of the Zn 0.75 V 0.25 Te alloy can be observed under the pressures of 0–4 GPa. It is discovered that the total moment of 3 μ B /cell is contributed by the three 3d-electrons of V2 + ion. With increasing pressure, the spin-down band gap E g increases, while the static dielectric function ε 1 (0) and static refractive index n (0) decrease, the peaks of the real part ε 1 (ω) and imaginary part ε 2 (ω) of the dielectric constant, the refractive index n (ω) , the extinction coefficient k (ω) and absorption coefficient α (ω) all show the blue shift character. The results provide useful theoretical guidance for the application of the Zn 0.75 V 0.25 Te alloy in optical detectors and spintronics devices under pressure. Graphical abstract Image Highlights • The half-metallic feature of the Zn 0.75 V 0.25 Te under pressure is found. • The V element is dominant in the spin-up channel crossing the Fermi level. • The 3 μ B /cell total moment is contributed by the three 3d electrons of V2+ ion. • With increasing pressure, the E g increases, while ε 1 (0) and n (0) decrease. • The peaks of ε 1 (ω) , ε 2 (ω) , n (ω) , k (ω) and α (ω) all have blue shift character under pressure. [ABSTRACT FROM AUTHOR]