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

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dc.creatorTang, F. L.
dc.creatorHuang, M.
dc.creatorLu, W. J.
dc.creatorYu, W. Y.
dc.date2009-04-23
dc.date.accessioned2026-07-07T13:07:50Z
dc.date.available2026-07-07T13:07:50Z
dc.descriptionWe 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.
dc.description26 Pagpes, 4 Figures
dc.identifierhttps://arxiv.org/abs/0904.3585
dc.identifierhttp://arxiv.org/abs/0904.3585
dc.identifierSurface Science,603 948 (2009)
dc.identifierdoi:10.1016/j.susc.2009.02.017
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/228224
dc.subjectMaterials Science
dc.subjectOther Condensed Matter
dc.titleStructural relaxation and Jahn-Teller distortion of LaMnO3 (001) surface
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