| Full text | |
| Author(s): |
Ribeiro da Silva, Claudio
;
Bechstedt, Friedhel
;
Kuhl Teles, Lara
;
Nazare de Freitas, Debora
;
Marques, Marcelo
Total Authors: 5
|
| Document type: | Journal article |
| Source: | JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A; v. 43, n. 4, p. 8-pg., 2025-07-01. |
| Abstract | |
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) | |
| FAPESP's process: | 06/05858-0 - Theoretical study of semiconductor alloys for applications in spintronics and optoelectronics |
| Grantee: | Lara Kühl Teles |
| Support Opportunities: | Research Grants - Young Investigators Grants |
| FAPESP's process: | 21/13913-0 - Advanced theoretical methods in the study of perovskites compounds and their alloys for solar cell applications |
| Grantee: | Marcelo Marques |
| Support Opportunities: | Scholarships abroad - Research |