AVS 47th International Symposium
    Surface Science Wednesday Sessions
       Session SS1+MC-WeA

Paper SS1+MC-WeA5
Electronic Structure of Grain Boundaries in TiO2 from Ab-Initio Calculations

Wednesday, October 4, 2000, 3:20 pm, Room 208

Session: Oxide Surfaces, Interfaces and Defects
Presenter: Z. Mao, The University of Kentucky
Authors: Z. Mao, The University of Kentucky
S.B. Sinnott, The University of Kentucky
E.C. Dickey, The University of Kentucky
R.F. Wood, Oak Ridge National Laboratory
Correspondent: Click to Email
It is well known that the properties of grain boundaries have important effects on the electronic and chemical properties of polycrystalline materials. In this work, we apply first principles electronic structure calculations to study the structure of TiO@sub 2@ grain boundaries and compare the results to experimental data. Specifically, the density functional method within the local density approximation is used to determine the structure of several tilt grain boundary structures in TiO@sub 2@. In addition, intrinsic defect formation energies at these boundaries are calculated by examining the stability of various individual defects within the bulk and at the grain boundary. These results provide information about the atomic basis for grain boundary space charge segregation and its dependence on grain boundary structure. This work is supported by the National Science Foundation (DMR-9976851).