Effect of Pressure on Electronic, Mechanical and Dynamic Properties for Orthorhombic WP

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 volumes and bond lengths have been decreased with increasing pressure. It has been found that results of electronic band structures show that WP preserves its metallic feature under pressure. It has been observed that electronic band structures shifted up in Y–Γ and Γ–X symmetry points under pressure. The partial density of 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 increasing pressure. Additionally, WP becomes more ductile under pressure. According to phonon dispersions, it has been investigated that WP is dynamically stable under pressure applied.

Keywords:

DFT Electronic and Mechanical properties, Phonon dispersions,

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