First principles investigations of the structural, elastic, vibrational, and thermodynamic properties of TiMg2O4 oxide spinels: cubic and tetragonal phases

Kushwaha A. K., Akbudak S., UĞUR G., Ugur Ş.

JOURNAL OF MOLECULAR MODELING, cilt.25, sa.8, 2019 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 25 Sayı: 8
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1007/s00894-019-4098-0
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Gazi Üniversitesi Adresli: Evet

Özet

In the present study ab initio methology under density functional theory with generalized gradient approximation is used to study the structural, elastic, and vibrational properties of TiMg2O4 with cubic and tetragonal phases with space groups (Fd (3) over barm) and P4_122, respectively. The present study shows that the studied compound TiMg2O4 is mechanically stable in both phases. Both phases have ductile nature and strong anisotropic properties, and it is also observed that the tetragonal phase has more anisotropic properties compared to the cubic phase. Obtained structural parameters are in good agreement with related literature.