Atomistic simulation studies of technologically important oxides
- 1 January 1989
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 85 (5) , 367-383
- https://doi.org/10.1039/f29898500367
Abstract
The methodology for obtaining potential-energy function parameters by empirical procedures is discussed, and the strengths and limitations of the technique are highlighted. Studies of three important and structurally complex oxides using lattice-simulation techniques that incorporate the Mott–Littleton method, based upon empirically derived potentials are described. These are the high-Tc superconductor La2CuO4, the electro-optic device material LiNbO3 and the sensor and pigment material TiO2.Keywords
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