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

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arxiv 0904.3585 v1 pith:4WVYOWMQ submitted 2009-04-23 cond-mat.mtrl-sci cond-mat.other

F. L. Tang , M. Huang , W.J. Lu , W.Y. Yu This is my paper · ORCID
classification cond-mat.mtrl-scicond-mat.other
keywords surfacedistortionjahn-tellerlamno3relaxationstructuralatomicatomistic
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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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