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, vol.494, no.1, pp.138-149, 2016 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 494 Issue: 1
  • Publication Date: 2016
  • Doi Number: 10.1080/00150193.2016.1135548
  • Title of Journal : FERROELECTRICS
  • Page Numbers: pp.138-149

Abstract

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.