Insight into the structural, electronic, mechanical, lattice dynamical, and optical properties of fluoroperovskite XMgF3 (X=Li, K, and Rb) via DFT calculations

Kocak B., ÇİFTCİ Y.

Physica B: Condensed Matter, cilt.716, 2025 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 716
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1016/j.physb.2025.417671
  • Dergi Adı: Physica B: Condensed Matter
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: Density functional theory, Ductile/brittle, Electronic band structure, Lattice dynamical stability, Mechanical stability
  • Gazi Üniversitesi Adresli: Evet

Özet

The first principles calculation is implemented to explore the geometric optimization, mechanical and lattice dynamical stability, electronic band structure, and optical properties of XMgF3 (X = Li, K, and Rb) compounds. A pressure range of 0–50 GPa was used to assess the effects of pressure on structural, elastic and electronic properties. In Pm3m crystal structure, the electronic band structure indicates that XMgF3 (X = Li, K and Rb) perovskite compounds are insulators throughout the entire pressure range studied. The elastic results demonstrate that the studied materials are mechanically stable within the 0–50 GPa pressure range. At 0 GPa in the Pm3m space group KMgF3 and RbMgF3 compounds are classified as brittle, while LiMgF3 is considered ductile. The phonon dispersion curves reveal that KMgF3 and RbMgF3 compounds are lattice dynamically stable, whereas LiMgF3 is lattice dynamically unstable in the Pm3m space group. Furthermore, RbMgF3 likewise exhibits lattice dynamical stability in P63/mmc.