English

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

Materials Science 2009-04-24 v1 Other Condensed Matter
Authors: F. L. Tang , M. Huang , W. J. Lu , W. Y. Yu
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Abstract

We studied in detail the structural relaxation and Jahn-Teller distortion in LaMnO3 (001) 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 (001) surface. Our simulated atomic displacements in the surface are compared with some ab initio studies.

Keywords

phase transitions surface science

Cite

@article{arxiv.0904.3585,
  title  = {Structural relaxation and Jahn-Teller distortion of LaMnO3 (001) surface},
  author = {F. L. Tang and M. Huang and W. J. Lu and W. Y. Yu},
  journal= {arXiv preprint arXiv:0904.3585},
  year   = {2009}
}

Comments

26 Pagpes, 4 Figures

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