First-principles Computation of Cubic CsGeF3 Perovskite's Structural,  Elastic, and Mechanical Properties

Muhammed Sanni Otto; Muhammad Sanusi Liman; Abubakar Danyarima  Abdullahi; Lawal Abdullahi; Faisal Muhammad Usman; Zahra Sanusi Liman

doi:10.62050/ljsir2026.v4n1.806

Authors

M. S. Otto Department of Physics, Federal University of Lafia, Nasarawa State, Nigeria Author
M. S. Liman Department of Physics, Federal University of Lafia, Nasarawa State, Nigeria Author
A. D. Abdullahi Department of Physics, Federal University of Lafia, Nasarawa State, Nigeria Author
Abdullahi Lawal Department of Physics, Ahmadu Bello University Zaria, Kaduna State, Nigeria Author
F. M. Usman Department of Physics, Federal University of Lafia, Nasarawa State, Nigeria Author
Z. S. Liman Department of Physics, Federal University of Lafia, Nasarawa State, Nigeria Author

DOI:

https://doi.org/10.62050/ljsir2026.v4n1.806

Keywords:

Perovskite, Optimization, Elastic constants, First-principles calculation

Abstract

The research investigates the structural, elastic and mechanical characteristics of lead-free cubic CsGeF₃ perovskite under density functional theory (DFT) through combined Quantum Espresso and Thermo_PW computational techniques. The researchers conducted three exchange-correlation functional tests (PZ, PBE, and WC) to determine lattice parameter optimization, elastic constant computation and mechanical stability assessment. The research showed that optimized lattice constants achieved results which closely aligned with existing theoretical data. The material's mechanical stability is demonstrated by its predicted elastic constants which require cubic crystal structures to maintain structural integrity. The evaluation of material’s mechanical properties used Young's, Shear modulus, and Bulk moduli, Poisson's and Pugh's ratio, machinability index, Vickers hardness test and anisotropy factor measurement. The study found that CsGeF₃ can withstand compression while displaying ductile behaviour in certain operational situations. The comprehensive study shows that CsGeF₃ functions as a lead-free perovskite which shows potential in optoelectronic devices and solar energy harvesting technologies.

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