Density-functional-studying of oP8–, tI16–, and tP4–B2CO physical properties under pressure
| Autor: | Gangyin Yan, Hang Lianmao, Li Peng, Zhao Jin, Qiao Liping, Li Li |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
Condensed matter physics Band gap Modulus 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Electronic Optical and Magnetic Materials Hybrid functional Inorganic Chemistry Pressure range Lattice (order) Materials Chemistry Ceramics and Composites Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Ternary operation Anisotropy |
| Zdroj: | Journal of Solid State Chemistry. 270:642-650 |
| ISSN: | 0022-4596 |
| DOI: | 10.1016/j.jssc.2018.12.012 |
| Popis: | The structural, electronic, and mechanical anisotropy properties of ternary compounds B2CO in the oP8, tI16, and tP4 phases under pressure are systematically studied by density functional theory. The mechanical and dynamic stabilities are obtained within the pressure range of 0–50 GPa. The lattice parameters of oP8-B2CO, tI16-B2CO and tP4-B2CO are in excellent agreement with previous theoretical results. The electronic band structures of oP8-, tI16- and tP4-B2CO are all indirect and wide semiconductor materials with HSE06 hybrid functional. In addition, the band gaps of oP8-, tI16- and tP4-B2CO all increase with pressure. For mechanical anisotropy properties in Young's modulus, the tP4-B2CO exhibits the largest anisotropy under the pressure of 50 GPa while the tI16-B2CO exhibits the smallest one. |
| Databáze: | OpenAIRE |
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