利用第一原理计算探索 Li2SiO3 和 Li2GeO3 化合物的电子、弹性各向异性和热力学性质

IF 1.6 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-03-02 DOI:10.1140/epjb/s10051-025-00886-6

Jian-Li Ma, Zhi-Gang Fan, Qun Wei

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

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.