| Cite this article as: Liu Yun-Fang,Zhang Fei-Yue,Feng Jia-Yi,Li Wen-Guang,Liu Zheng-Tang. First-principles calculations of the elastic properties, electronic structure and optical properties of hexagonal Al4SiC4 [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 036006 (in Chinese) |
| First-principles calculations of the elastic properties, electronic structure and optical properties of hexagonal Al4SiC4 |
| Hits 429 Download times 132 Received:August 19, 2023 Revised:September 07, 2023 |
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| DOI
10.19855/j.1000-0364.2025.036006 |
| Key Words
Al4SiC4 Electronic structure Optical structure First principle |
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| Abstract
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| The crystal structure, elastic constants, electronic structure and optical properties of Al4SiC4 have been systematically investigated using the first principles calculation method based on density functional theory. The calculated lattice constants and elastic constants are consistent with the experimental and calculated values, and it shows that the hexagonal Al4SiC4 crystal structure is stable. The calculated bulk, shear, Young's modulus and Poisson's ratio of hexagonal Al4SiC4 are in accordance with the values in the literature. The calculated band gap of the Al4SiC4 is 1.076 eV. The changes of optical response functions of hexagonal Al4SiC4 in the (100) and (001) directions with photon energy are calculated, including complex dielectric function, complex refractive index, absorption spectrum and reflection spectrum. In the (100) and (001) directions, the static dielectric constants are 7.74 and 8.96, respectively, and the refractive indexes are 2.78 and 2.99, respectively. The calculated results can provide theoretical basis for related applications. |
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