Abinitio calculations of structural, electronic, and thermodynamic performance of Cs2GeF6 perovskite.

A2BX6 perovskite due to its multifunctional properties such as magnetocaloric, thermodynamics, thermoelectric, etc. has enormous applications such as solar cell, LED, optoelectronics, memory, and photonic devices. DFT has been implemented for calculating the structural, electronic, and thermodynamic behavior of the Cs2GeF6 perovskite compound. FP-LAPW method used for calculating electronic and structural properties as implemented in Wien2k code. Cs2GeF6 structure crystallizes in Fm-3m cubic phase. Generalized gradient approximation used as exchange-correlation potential for structural optimization of Cs2GeF6. Thermodynamic performance of Cs2GeF6 perovskite investigated via quasi-harmonic approximation inbuilt within the Gibbs2 code, interfaced with Wien2k code. Thermodynamic parameters such as volume, entropy, thermal expansion coefficient, and Grüneisen constant, have been studied for their variation with temperature (0-1000K) and pressure (0-35GPa). [ABSTRACT FROM AUTHOR]