| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5424094 | Surface Science | 2009 | 6 Pages |
Abstract
We studied in detail the structural relaxation and Jahn-Teller distortion in LaMnO3 (0Â 0Â 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 0.34Â eV. The standard deviation of Mn-O bond lengths of MnO6 octahedra and Jahn-Teller distortion oscillate in LaMnO3 (0Â 0Â 1) surface. Our simulated atomic displacements in the surface are compared with some ab initio studies.
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Authors
F.L. Tang, M. Huang, W.J. Lu, W.Y. Yu,