https://doi.org/10.1140/epjb/s10051-025-00886-6
Regular Article - Solid State and Materials
Exploring the electronic, elastic anisotropy, and thermodynamic properties of Li2SiO3 and Li2GeO3 compounds using first-principles calculations
1
School of Mechanics and Optoelectronic Physics, Anhui University of Science and Technology, 232001, Huainan, People’s Republic of China
2
School of Physics, Xidian University, 710071, Xi’an, People’s Republic of China
Received:
11
October
2023
Accepted:
12
February
2025
Published online:
2
March
2025
The first-principles calculation was employed to investigate the electronic structure, mechanical properties, and thermodynamic properties of Li2SiO3 and Li2GeO3 compounds. The optimized lattice parameters and atomic positions are in good agreement with the available experiment datas. The calculated formation enthalpy and elastic constant indicated that Li2SiO3 and Li2GeO3 compounds were thermodynamic and mechanical stability, respectively. The elastic properties, including bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio, were computed based on the obtained elastic constants. Furthermore, the elastic anisotropy was characterized by the graphs of three-dimensional (3D) surface constructions of elastic modulus. Finally, the longitudinal sound velocity, transverse sound velocity, Debye temperature, and minimum thermal conductivity were estimated by the elastic moduli. The obtained results can provide the relevant support of physical parameters for the development and application of Li2SiO3 and Li2GeO3 compounds.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
