Investigating half-metallicity in PtXSb alloys (X=V, Mn, Cr, Co) at ambient and high pressure

Abstract

The structural, electronic, magnetic and elastic properties of half-Heusler alloys PtMnSb, PtVSb, PtCrSb and PtCoSb are investigated using first-principles calculation based on Density Functional Theory DFT. The Full Potential local Orbital (FPLO) method, within the General Gradient Approximation (GGA) and Local Spin Density Approximation (LSDA), have been used. The calculated structural, electronic and magnetic properties are in good agreement with available experimental and theoretical data. Using GGA approximation, only PtVSb shows a half-metallic behavior with a spin-down band gap and total magnetic moment of 0.802eV and 2µB respectively. Both of PtVSb and PtMnSb alloys are half-metallic with spin-down band gaps of 0.925eV and 0.832eV and magnetic moments of 2µB and 4µB respectively using LSDA approximation. The bulk modulus and its first pressure-derivative of these alloys are calculated using the modified Birch–Murnaghan equation of state (EOS). The effect of pressure on the lattice constant, energy gap and bulk modulus is investigated. Under pressure, PtMnSb and PtCrSb turn into half-metallic alloys at nearly 6GPa and 27GPa respectively using GGA approximation.