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

Year 2023, Volume: 36 Issue: 4, 1759 - 1773, 01.12.2023

Ceren Tayran , Mehmet Çakmak

https://doi.org/10.35378/gujs.1122891

Cited By: 1

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 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

Supporting Institution

T.C. Strategy and Budget Directorate

Project Number

2019K1292587

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