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, ss.138-149, 2016 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 494 Konu: 1
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1080/00150193.2016.1135548
  • Dergi Adı: FERROELECTRICS
  • Sayfa Sayıları: ss.138-149

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.