A first-principle study of the structural and lattice dynamical properties of CaX (X=S, Se, and Te)

Bayrakci M., Colakoglu K., Deligoz E., Ciftci Y.

HIGH PRESSURE RESEARCH, cilt.29, sa.2, ss.187-203, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 29 Sayı: 2
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1080/08957950802526436
  • Dergi Adı: HIGH PRESSURE RESEARCH
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.187-203
  • Anahtar Kelimeler: ab initio calculations, lattice dynamics, elastic properties, thermodynamic properties, mechanical properties, ALKALINE-EARTH CHALCOGENIDES, AB-INITIO CALCULATIONS, HIGH-PRESSURE, ELASTIC-CONSTANTS, CALCIUM CHALCOGENIDES, ELECTRONIC-PROPERTIES, 1ST PRINCIPLES, IONIC SOLIDS, TEMPERATURE, STABILITY
  • Gazi Üniversitesi Adresli: Evet

Özet

We have studied structural, elastic, thermodynamic (Debye temperature and melting temperature), and lattice dynamical (phonon dispersion curves, heat capacity, and entropy) properties of CaX via ab initio calculations within the local density approximations. The results are compared with the available experimental and other theoretical data, and the agreement is, generally, quite good. We also predict the temperature and/or pressure-dependent behaviors of some mechanical, lattice dynamical, and thermodynamic properties for the same compounds.