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

Tayran C., Çakmak M.

GAZI UNIVERSITY JOURNAL OF SCIENCE, cilt.36, ss.1, 2024 (Scopus)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 36
  • Basım Tarihi: 2024
  • Doi Numarası: 10.35378/gujs.1122891
  • Dergi Adı: GAZI UNIVERSITY JOURNAL OF SCIENCE
  • Derginin Tarandığı İndeksler: Scopus, Academic Search Premier, Aerospace Database, Aquatic Science & Fisheries Abstracts (ASFA), Communication Abstracts, Compendex, Metadex, Civil Engineering Abstracts, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.1
  • Gazi Üniversitesi Adresli: Evet

Özet

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.