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Ab Initio Calculations of Intrinsic Defects in Rutile TiO 2
Author(s) -
He Jun,
Sinnott Susan B.
Publication year - 2005
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1551-2916.2005.00107.x
Subject(s) - pseudopotential , supercell , schottky diode , materials science , density functional theory , rutile , diffusion , ab initio , condensed matter physics , frenkel defect , ab initio quantum chemistry methods , crystallographic defect , molecular physics , computational chemistry , chemistry , thermodynamics , physics , optoelectronics , thunderstorm , organic chemistry , diode , molecule , meteorology
This paper presents the results of density functional theory calculations of the defect formation enthalpies of Frenkel and Schottky defects in rutile TiO 2 . The calculations are performed within the generalized gradient, supercell, and pseudopotential approximations and predict that Frenkel defects are more energetically favorable in TiO 2 than Schottky defects. The calculations also indicate that both Frenkel and Schottky defects prefer to cluster together rather than spread out across the unit cell. Possible diffusion routes for interstitial Ti atoms are investigated and strong anisotropy in interstitial diffusion in TiO 2 is supported by the results.