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

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.

KEYWORDS:

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