Effect of pressure on electronic, mechanical, and dynamic properties for orthorhombic WP

Abstract

The structural, mechanical, electronic, and dynamic features of MnP-type WP have been presented under 0-50 GPa hydrostatic pressure utilizing density functional theory. The lattice constants, values of volume, and bond lengths are decreased with increasing pressure. It is found that the results of electronic band structures show that WP preserves its metallic feature under the pressure. The electronic band structures are shifted up in Y–Γ and Γ–X symmetry points under pressure. The partial density of the states indicates that hybridization occurs between W-d and P-p orbitals and also W–d orbital is dominated at all pressures. It is obtained that the mechanical properties of WP are increased with the increasing pressure. Additionally, the WP becomes more ductile under pressure. According to phonon dispersions, it is investigated that WP is dynamically stable under pressure.