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

IF 1.7 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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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.

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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

采用第一性原理计算方法研究了Li2SiO3和Li2GeO3化合物的电子结构、力学性能和热力学性能。优化后的晶格参数和原子位置与现有实验数据吻合较好。计算的生成焓和弹性常数表明，Li2SiO3和Li2GeO3化合物分别具有热力学稳定性和力学稳定性。根据得到的弹性常数计算了材料的弹性特性，包括体积模量、剪切模量、杨氏模量和泊松比。此外，利用弹性模量的三维曲面构造图表征了弹性各向异性。最后，利用弹性模量估计了纵向声速、横向声速、德拜温度和最小导热系数。所得结果可为Li2SiO3和Li2GeO3化合物的开发和应用提供相关的物理参数支持。图形抽象

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