First principles study of the structural, mechanical, phonon, optical, and thermodynamic properties of half-Heusler (HH) compound NbFeSb

Coban C., Colakoglu K., Ciftci Y.

PHYSICA SCRIPTA, cilt.90, sa.9, 2015 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 90 Sayı: 9
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1088/0031-8949/90/9/095701
  • Dergi Adı: PHYSICA SCRIPTA
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: NbFeSb, electronic properties, mechanical properties, phonon properties, optical properties, thermodynamic properties, INITIO MOLECULAR-DYNAMICS, TOTAL-ENERGY CALCULATIONS, ELECTRONIC-STRUCTURE, ULTRASOFT PSEUDOPOTENTIALS, THERMAL-EXPANSION, TRANSITION, SOLIDS, 1ST-PRINCIPLES, STABILITY
  • Gazi Üniversitesi Adresli: Evet

Özet

We studied the structural, mechanical, phonon, optical and thermodynamic properties of MgAgAs-based NbFeSb compound by means of first-principles based on the density functional theory. The calculated lattice constant is in good agreement with the available experimental data. The electronic structure and corresponding density of states (DOS) were also calculated to give insight into the bonding mechanism and an indirect band gap was observed as similar to 1.77 eV, which is significantly higher than the previously reported one (0.529 eV). The elastic properties such as shear modulus, Young's modulus etc under pressure, up to 65 GPa, were analyzed. The phonon dispersion curves, one-phonon DOS, and optical properties were obtained. In addition, the thermodynamic properties such as heat capacity, Debye temperature etc of NbFeSb were calculated at various temperatures and pressures by applying the quasi-harmonic Debye model.