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The hybrid‐DFT study on bandgap estimation for the perovskite‐type titanium oxide of SrTiO 3
Author(s) -
Onishi Taku
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21869
Subject(s) - density functional theory , hybrid functional , band gap , oxide , perovskite (structure) , computational chemistry , titanium oxide , titanium , materials science , chemical physics , oxygen , chemistry , condensed matter physics , optoelectronics , physics , crystallography , organic chemistry , metallurgy
When we estimate the proper bandgap for the perovskite‐type titanium oxide of SrTiO 3 by the use of hybrid‐density functional theory (DFT) method, it is important to choose the exchange and correlation functionals. Especially, Hartree‐Fock (HF) exchange functional plays the major role in inclusion of the localization effect. In this study, we empirically determined the proper HF exchange functional coefficient for SrTiO 3 . Though the blue‐light emission process in SrTiO 3 has attracted much interest, the mechanism is still unclear. To elucidate the mechanism of the blue‐light emission process, we performed hybrid‐DFT calculations for the oxygen deficient cluster models. It was concluded that oxygen deficiency is irrelevant to the process, because of the strong chemical bond between titaniums. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008