Mott-Wannier excitons in the tetragonal BaTiO3 lattice

Luis Miguel Prócel, Francisco Tipán, Arvids Stashans

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

8 Citas (Scopus)


Structural and electronic properties of excitons in the tetragonal BaTiO3 crystal is studied using a quantum chemical method developed for crystals. The obtained defect structure corresponds to the so-called Mott-Wannier-type exciton having a considerable distance between the hole and electronic parts of the defect. Performed crystalline lattice relaxation shows displacements of atoms in an extensive defective region of up to 12 atoms. However, the calculated magnitudes of atomic movements are not large, normally not exceeding 0.08 Å. It is also observed that the self-trapped exciton polarizes the lattice around it. Using the so-called △SCF method, the luminescence energy due to the exciton is found to be equal to 0.94 eV.

Idioma originalInglés
Páginas (desde-hasta)586-590
Número de páginas5
PublicaciónInternational Journal of Quantum Chemistry
EstadoPublicada - 5 feb. 2003


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