Serviços Personalizados
Journal
Artigo
Indicadores
- Citado por SciELO
- Acessos
Links relacionados
- Similares em SciELO
Compartilhar
Revista mexicana de física
versão impressa ISSN 0035-001X
Resumo
MACHADO, R.; STACHIOTTI, M.G.; MIGONI, R.L. e HUANOSTA TERA, A.. Estructura electrónica y origen de la ferroelectricidad en el Bi4Ti3O12, por medio de cálculos de primeros principios. Rev. mex. fis. [online]. 2005, vol.51, n.2, pp.186-192. ISSN 0035-001X.
Using the full-potential augmented plane-wave method (LAPW-method), theoretical results on the electronic structure and ferroelectric instabilities in the structure of Bi4Ti3O12are presented here. The equilibrium coordinates of all the atoms in the tetragonal phase (paraelectric) were calculated. Using the frozen phonon method, it was found that in the considered crystalline structure there are two unstable phonon modes with different displacement patterns, which explain at least partially the primary source for ferroelectricity in the studied compound. Besides, the band structure, the total and site-projected electronic densities of states for the valence and conduction bands of Bi4Ti3O12are reported, which allowed us to understand the electronic origin of the ferroelectric instabilities.
Palavras-chave : LAPW-method; ferroelectric instabilities; equilibrium coordiantes; phonon modes; band structure.