Ab-initio study of CsGeCl3 compound in paraelectric and ferroelectric phases

Erdinc B., Secuk M. N., Aycibin M., GÜLEBAGAN S. E., Dogan E., Akkuş H.

FERROELECTRICS, cilt.494, sa.1, ss.138-149, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 494 Sayı: 1
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1080/00150193.2016.1135548
  • Dergi Adı: FERROELECTRICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.138-149
  • Anahtar Kelimeler: Density functional theory, semiconductor, optical constants, thermodynamical quantities, PRESSURE
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

Structural optimization, electronic energy band structure, density of states, optical, lattice dynamic and thermodynamic properties of CsGeCl3 compound in paraelectric and ferroelectric phases were investigated using the DFT in the GGA and LDA approximations. The obtained results of CsGeCl3 crystal were compared with the available theoretical and experimental results and have been found to be in good agreement with these results.