Calculated lattice and dynamic properties and defect chemistry of ternary and quaternary cuprates related to high-T c superconductivity
- 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) , 385-405
- https://doi.org/10.1039/f29898500385
Abstract
A review is given of recent atomistic simulations of the lattice and defect properties of ternary and quaternary cuprates. The theoretical methods are essentially those used previously to investigate a wide range of ceramic oxides. They involve non-empirical, two-body potentials based on the electron-gas approach to point defects in ionic and quasi-ionic materials based on the Mott–Littleton approximation. Among the properties considered are the lattice structure, phonon density of states, fundamental defect structure, nature of the electronic disorder, oxidative non-stoichiometry and defect structure associated with cation impurities. The materials included are cuprates of the type M2CuO4(M = La, Pr, Nd, Al), M2CuO3(M = Mg, Ca, Sr, Ba), Y2Cu2O5, La1.75Sr0.25CuO4, LaCuO3 and Sr2TiO4, Sr3Ti2O7, Sr4Ti3O10 and SrTiO3.Keywords
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