高压下正交SrCO3电子、光学和弹性性质的第一性原理计算
First-Principles Calculations of the Electronic, Optical and Elastic Properties of Orthorhombic SrCO3 under High Pressure
DOI: 10.12677/ms.2025.156149, PDF,   
作者: 柴辅乾：兰州交通大学数理学院，甘肃 兰州
关键词: 碳酸锶；电子性质；光学性质；弹性性质；SrCO3； Electronic Properties； Optical Properties； Elastic Properties
摘要: 为了理解压力对SrCO3物理性质的影响。在0~20 GPa压力范围内，利用第一性原理计算方法对SrCO3的结构、电子性质、光学性质和弹性性质进行了探究。结果表明：SrCO3的结构参数和状态方程与现有的实验值高度吻合。SrCO3具有宽带隙绝缘体特性，并且观察到因压力增加导致带隙减小。随着压力增加，SrCO3的光学性质会向高能量方向发生轻微的移动。得到的弹性常数表明SrCO3具有机械稳定性，通过Voigt-Reuss-Hill方法计算了体积模量、剪切模量和杨氏模量等弹性特性。该研究成果对人们认识高压下碱土金属碳酸盐的物理性质具有重要意义。
Abstract: To understand the effect of pressure on the physical properties of SrCO3. The structural, electronic, optical and elastic properties of SrCO3 have been investigated using first-principles calculations in the pressure range of 0~20 GPa. The results show that the structural parameters and equation of the state of SrCO3 are in high agreement with the available experimental values. SrCO3 possesses wide bandgap insulator properties and a decrease in the bandgap due to an increase in pressure is observed. As the pressure increases, the optical properties of SrCO3 shift slightly towards higher energies. The obtained elastic constants indicate that SrCO3 is mechanically stable. The elastic properties, such as bulk modulus, shear modulus, and Young’s modulus, are computed by the Voigt-Reuss-Hill method. The research results are of great significance for the understanding of the physical properties of alkaline earth metal carbonates under high pressure.
文章引用：柴辅乾. 高压下正交SrCO3电子、光学和弹性性质的第一性原理计算[J]. 材料科学, 2025, 15(6): 1396-1406. https://doi.org/10.12677/ms.2025.156149

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