First-principle calculations to investigate mechanical and acoustical properties of predicted stable halide Perovskite ABX 3 .

Autor: Shafiq M; Department of Physics, Abbottabad University of Science & Technology, Abbottabad, 22010, Pakistan., Amin B; Department of Physics, Abbottabad University of Science & Technology, Abbottabad, 22010, Pakistan., Jehangir MA; Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan., Chaudhry AR; Department of Physics, College of Science, University of Bisha, P.O. Box 551, Bisha, 61922, Saudi Arabia., Murataza G; Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan. Electronic address: murtaza@icp.edu.pk.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Dec; Vol. 133, pp. 108861. Date of Electronic Publication: 2024 Sep 10.
DOI: 10.1016/j.jmgm.2024.108861
Abstrakt: This work examines the predicted stable halide perovskites' elastic, acoustical, and thermal characteristics. The work uses the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) technique through PBE-GGA to compute compounds in the WIEN2K algorithm. The ELATE program for the evaluation of elastic tensors to plot 2D and 3D graphs was also used. The bulk modulus, Young's modulus, shear modulus, anisotropy factors, Cauchy pressure, Pugh's ratio, Poisson's ratio, Kleinman's parameter, Lame's coefficient, Vicker's hardness, sound velocities, Gruneisen parameter and even melting and Debye temperature were computed. The mechanical and elastic properties are reported for the first time for most of the compounds, demonstrating that the investigated HPs-aside from TlBeF 3 , BaAgBr 3 , and CsTcl 3 -are mechanically stable and exhibit weaker resistance against shear distortion than they do to unidirectional compression. The results of Poisson's, Pugh's, and Frantsevich's ratios data prove that all materials are ductile except SrLiF 3 . The estimated Poisson's ratio data indicates the metallic bonding nature of HPs, whereas only SrLiF 3 exhibits covalent behavior with ν = 0.23. Debye temperature for SrLiF 3 , ZnLiF 3 , ZnScF 3 , CsRhCl 3 , CsRuCl 3 , and CsBeCl 3 is greater than 200 K which signifies their hardness, thermal conductivity, and high sound velocities. The large melting temperature values, make them suitable for high-temperature industrial applications. The anharmonicity effect is highest for CaCuBr 3 (3.265) and lowest for SrLiF 3 (1.402). The current approach calculates elastic and mechanical properties, providing a practical understanding of various physical processes and enabling technology developers to utilize compounds in diverse applications.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2024 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
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