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

作者：Erdinc Bahattin^*; Secuk Mehmet Nurullah; Aycibin Murat; Gulebagan Sinem Erden; Dogan Emel Kilit; Akkus Harun

来源：Ferroelectrics, 2016, 494(1): 138-149.

DOI：10.1080/00150193.2016.1135548

• Density functional theory
• semiconductor
• optical constants
• thermodynamical quantities

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.

• 出版日期2016-4-8