| Journal: | Revista mexicana de física |
| Database: | PERIÓDICA |
| System number: | 000447134 |
| ISSN: | 0035-001X |
| Authors: | Ruiz González, J1 Cocoletzi, G.H2 Morales de la Garza, L3 |
| Institutions: | 1Benemérita Universidad Autónoma de Puebla , Facultad de Ciencias Físico-Matemáticas, Puebla. México 2Benemérita Universidad Autónoma de Puebla, Instituto de Física "Luis Rivera Terrazas", Puebla. México 3Universidad Nacional Autónoma de México, Ensenada, Baja California. México |
| Year: | 2021 |
| Season: | May-Jun |
| Volumen: | 67 |
| Number: | 3 |
| Pages: | 343-350 |
| Country: | México |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Analítico, teórico |
| English abstract | Phase transitions in aluminum nitride (AlN) were investigated by first-principles total energy calculations. Three AlN crystal structures were considered: rock salt (NaCl), zinc blende, and wurtzite. The cohesion energy was calculated within both GGA and LDA formalisms. According to the cohesion energy results, the ground state corresponds to the hexagonal wurtzite phase, in agreement with experimental evidence. However, the zinc blende and NaCl phases may be formed as metastable structures. To improve the energy gap calculated value, the modified Becke-Johnson pseudopotential was applied, with results showing good agreement with the experimental data. The ground-state structure exhibits direct electronic transitions. However, the zinc blende and NaCl phases show an indirect bandgap. Provided that external pressures may induce transitions from wurtzite to zinc blende or rock salt, these transitions were also investigated. Estimation of the pressure at the phase transition indicates that small pressures are needed to achieve such transitions |
| Disciplines: | Física y astronomía |
| Keyword: | Física, Nitruro de aluminio, Teoría del funcional de la densidad (DFT), Estructura electrónica |
| Keyword: | Physics, Aluminum nitride, Density functional theory (DFT), Electronic structure |
| Full text: | Texto completo (Ver HTML) Texto completo (Ver PDF) |
