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DFT calculations on heat capacity and Debye temperature of Cs2GeF6 perovskite under high temperature and pressure.
- Source :
- AIP Conference Proceedings; 2023, Vol. 2800 Issue 1, p1-9, 9p
- Publication Year :
- 2023
-
Abstract
- Halide perovskites have attracted attention owing to their extraordinary electronic, thermodynamic, optical, and thermoelectric properties and their promising applications in solar cells, optoelectronic and thermoelectric. We have performed a study on inorganic halide perovskite Cs<subscript>2</subscript>GeF<subscript>6</subscript> for understanding thier thermophysical behavior using comprehensive density functional theory (DFT) with full-potential linearized augmented plane wave (FP-LAPW) implemented in WIEN2K code. The generalized gradient approximation (GGA) has been used as exchange-correlation potential to solve the Hamiltonian of the above problem. The studied perovskite is crystallized in the cubical Fm-3m (225) phase. For thermodynamic properties, heat capacity at constant volume C<subscript>v</subscript> and Pressure C<subscript>P</subscript>, adiabatic bulk modulus BS, and Debye temperature θ<subscript>D</subscript> have been estimated using the quasi-harmonic Debye model implemented in Wien2k code. Further, their variations for high temperature and pressure have been carefully examined. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0094243X
- Volume :
- 2800
- Issue :
- 1
- Database :
- Complementary Index
- Journal :
- AIP Conference Proceedings
- Publication Type :
- Conference
- Accession number :
- 171840249
- Full Text :
- https://doi.org/10.1063/5.0163161