| Texto completo | |
| Autor(es): |
Ribeiro da Silva, Claudio
;
Bechstedt, Friedhel
;
Kuhl Teles, Lara
;
Nazare de Freitas, Debora
;
Marques, Marcelo
Número total de Autores: 5
|
| Tipo de documento: | Artigo Científico |
| Fonte: | JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A; v. 43, n. 4, p. 8-pg., 2025-07-01. |
| Resumo | |
The influence of Ga2O3 polymorphism on lattice vibrations and the temperature dependence of thermodynamic properties is investigated within the framework of density functional theory, employing an exchange-correlation functional with generalized gradient corrections. The atomic structures and binding energies of four polymorphs are predicted, along with their energetic stability and pressure dependence. The dynamic stability of alpha-, beta-, delta-, and kappa-Ga2O3 is assessed through the dispersion of acoustic phonon branches. Phonon band structures and densities of states are computed to analyze their effects on thermodynamic properties and heat capacity as a function of temperature. The results, including Debye temperatures, are compared with other ab initio calculations and experimental data. (AU) | |
| Processo FAPESP: | 06/05858-0 - Estudo teórico de ligas semicondutoras com aplicações em spintrônica e optoeletrônica |
| Beneficiário: | Lara Kühl Teles |
| Modalidade de apoio: | Auxílio à Pesquisa - Jovens Pesquisadores |
| Processo FAPESP: | 21/13913-0 - Métodos teóricos avançados para o estudo de compostos perovskitas e suas ligas para aplicação em células solares |
| Beneficiário: | Marcelo Marques |
| Modalidade de apoio: | Bolsas no Exterior - Pesquisa |