Structural relaxation and Jahn-Teller distortion of LaMnO3(001) surface

We studied in detail the structural relaxation and Jahn-Teller distortion in LaMnO3 (0 0 1) surface of the orthorhombic phase by means of classical atomistic simulation. It is found that MnO2-terminated surface is more energetically favorable than LaO-terminated surface by 0.34 eV. The standard devi...

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Bibliographic Details
Published in:Surface science 2009-03, Vol.603 (6), p.949-954
Main Authors: TANG, F. L, HUANG, M, LU, W. J, YU, W. Y
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Physics
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Summary:We studied in detail the structural relaxation and Jahn-Teller distortion in LaMnO3 (0 0 1) surface of the orthorhombic phase by means of classical atomistic simulation. It is found that MnO2-terminated surface is more energetically favorable than LaO-terminated surface by 0.34 eV. The standard deviation of Mn-O bond lengths of MnO6 octahedra and Jahn-Teller distortion oscillate in LaMnO3 (0 0 1) surface. Our simulated atomic displacements in the surface are compared with some ab initio studies.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2009.02.017