Calculations of Perovskite Polar Surface Structures
作者:
E. Heifets,
R. I. Eglitis,
E. A. Kotomin,
W. A. Goddard,
G. Borstel,
期刊:
AIP Conference Proceedings
(AIP Available online 1903)
卷期:
Volume 677,
issue 1
页码: 210-219
ISSN:0094-243X
年代: 1903
DOI:10.1063/1.1609956
出版商: AIP
数据来源: AIP
摘要:
Results of calculations for the (110) polar surfaces of three ABO3perovskites — STO, BTO and LMO — are discussed. These are based onab initioHartree‐Fock method and classical Shell Model. Both methods agree well on both surface energies and on near‐surface atomic displacements. A novel model of the “zig‐zag” surface termination is suggested and analyzed. Considerable increase of the Ti&sngbnd;O chemical bond covalency nearby the surface is predicted for STO. © 2003 American Institute of Physics
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