Oxygen-vacancy defects on the SrTiO3(001) surface: a quantum-chemical study
Abstract:
A quantum-chemical study of the technologically important SrTiO3(001) non-polar surface and of O-vacancy defects therein is reported in the present work. The computations are made using a method developed for periodic systems (crystals), which is based on the Hartree-Fock theory. The atomie rearrangement due to the surface creation is obtained for pure SrTiO3 by means of the periodic large-unit-cell model and uses an automated geometry optimization procedure. The same technique is employed to study the electronic, structural and optical properties of the material due to the presence of the O vacancy and F centre (two electrons in an O vacancy). The computations are carried out for both cubic and tetragonal lattices. The results obtained are discussed in terms of the available experimental data.
Año de publicación:
2001
Keywords:
Fuente:
Tipo de documento:
Other
Estado:
Acceso abierto
Áreas de conocimiento:
- Química teórica
- Ciencia de materiales
Áreas temáticas:
- Química física
- Química inorgánica
- Física