| Cite this article as: Mu Bai-Xu,Sun Xiao-Xiao,Leng Hao-Ning,Chen Wei-Wei. First-principles calculations of electronic structure and mechanical properties of MgGeO? [J]. J. At. Mol. Phys.(原子与分子物理学报), 2026, 43: 054001 (in Chinese) |
| First-principles calculations of electronic structure and mechanical properties of MgGeO? |
| Hits 197 Download times 2 Received:April 15, 2025 Revised:May 28, 2025 |
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| DOI
10.19855/j.1000-0364.2026.054001 |
| Key Words
first-principles calculations MgGeO? elastic properties electronic properties structural phase transition |
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| Abstract
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| Using first-principles calculations based on density functional theory, the structural, elastic, and electronic properties of MgGeO3 in the pressure range of 0–90 GPa were investigated. The results indicate that the C2/c phase is the most stable structure for MgGeO3 at zero pressure. As the pressure increases to 2.8 GPa, the material undergoes a structural phase transition from the C2/c phase to the R-3 phase. At 40.5 GPa, another phase transition occurs from the R-3 phase to the Cmcm phase. At zero pressure, the calculated elastic properties of the C2/c phase yield a bulk modulus of 108.6 GPa, a Young's modulus of 173.9 GPa, a shear modulus of 70.5 GPa, and a Poisson's ratio of 0.23. The material is a non-central force solid, exhibiting significant ductility and strong shear anisotropy. Population analysis reveals that the chemical bonds in MgGeO3 are a mixture of weak covalent and ionic bonds. |
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