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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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