Allali, Djamel and Amari, Rabie and Bouhemadou, Abdelmadjid and Boukhari, Ammar and Deghfel, Bahri and Essaoud, Saber Saad and Bin-Omran, Saad and Radjai, Missoum and Khenata, Rabah and Al-Douri, Yarub (2023) Ab initio investigation of structural, elastic, and thermodynamic characteristics of tetragonal XAgO compounds (X = Li, Na, K, Rb). Physica Scripta, 98 (11). ISSN 0031-8949, DOI https://doi.org/10.1088/1402-4896/acfbfe.
Full text not available from this repository.Abstract
The present research utilizes ab initio computations to examine the thermodynamic, structural, and elastic characteristics of XAgO ternary oxides, where X signifies Li, Na, K, and Rb.The GGA-PBE and GGA-WC functionals were used to calculate the ground-state lattice parameters and atomic position coordinates of the title materials. The calculated results were in good agreement with both experimental measurements and theoretical predictions. This suggests that the GGA-PBE and GGA-WC functionals are accurate for describing the structural properties of the material under study.This study offers computational predictions for the elastic properties of monocrystalline structures and polycrystalline aggregates of XAgO compounds. These predictions encompass various key parameters, including single-crystal elastic constants, Young's modulus, bulk modulus, Lame coefficients, Poisson's ratio, shear modulus, and Debye temperature. Additionally, the quasi-harmonic Debye approximation is utilized to explore the temperature-dependent behavior of bulk modulus, Debye temperature, volume thermal expansion coefficient, and isobaric and isochoric heat capacities over an extensive temperature range, while maintaining constant pressures. The results obtained from this model are found to be highly successful in accurately predicting the behavior of these properties.
| Item Type: | Article |
|---|---|
| Funders: | King Saud University |
| Uncontrolled Keywords: | Ag-based oxides; Ab initio calculations; structural parameters; elastic moduli; thermal properties |
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
| Divisions: | Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 22 Oct 2025 04:04 |
| Last Modified: | 22 Oct 2025 04:04 |
| URI: | http://eprints.um.edu.my/id/eprint/48100 |
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