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arXiv · 0904.3585

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

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.

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F. L. Tang, M. Huang, W. J. Lu, W. Y. Yu. 2009-04-23. Structural relaxation and Jahn-Teller distortion of LaMnO3 (001) surface. https://doi.org/10.1016/j.susc.2009.02.017

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