Exploring the electronic, elastic anisotropy, and thermodynamic properties of Li2SiO3 and Li2GeO3 compounds using first-principles calculations

Jian-Li Ma (), Zhi-Gang Fan and Qun Wei
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Jian-Li Ma: Anhui University of Science and Technology
Zhi-Gang Fan: Anhui University of Science and Technology
Qun Wei: Xidian University

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 3, 1-9

Abstract: Abstract 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. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-00886-6

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