Hydrogen impurity in SrTiO3: Structure, electronic properties and migration

The present paper reports a computational investigation of the geometry and electronic structure as well as the migration of a hydrogen impurity in the cubic SrTiO3 crystal. The study is done using an approach based on the Hartree-Fock theory and developed for periodic systems. It is found that the...

• Hlavní autor: Barreto, R. (author)
• Další autoři: Stashans, A. (author), Villamagua Conza, L. (author), Procel, L. (author)
• Médium: article
• Vydáno: 2006
• Témata: srtio3; hartree; fock method; h dopant
• On-line přístup: http://dspace.utpl.edu.ec/handle/123456789/19275