Open AccessEMPIRICAL CALCULATIONS OF THE FORMATION ENERGIES OF POINT DEFECTS IN RUTILE TiO2
Author(s) -
Songlin Feng,
Baohui Li,
Qinhan Jin,
Zhenya Guo,
Datong Ding
Publication year - 2000
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.49.1307
Subject(s) - rutile , materials science , dielectric , crystallographic defect , thermodynamics , condensed matter physics , physics , chemistry , optoelectronics , organic chemistry
The shell model parameters and interionic non-Coulombic potential parameters in rutile TiO2 are determined by empirical parameterization, i.e.,by fit ting models to the structural and macroscopic data such as lattice formation ene rgies, dielectric constants and elastic constants. In terms of these obtained pa rameters the formation energies of point defects are calculated. It is shown tha t Schottky defect is the intrinsic defect in rutile TiO2.