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Structural relaxation and Jahn-Teller distortion of LaMnO3(001) surface
We studied in detail the structural relaxation and Jahn-Teller distortion in LaMnO3 (0 0 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 0.34 eV. The standard devi...
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Published in: | Surface science 2009-03, Vol.603 (6), p.949-954 |
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Main Authors: | , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | We studied in detail the structural relaxation and Jahn-Teller distortion in LaMnO3 (0 0 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 0.34 eV. The standard deviation of Mn-O bond lengths of MnO6 octahedra and Jahn-Teller distortion oscillate in LaMnO3 (0 0 1) surface. Our simulated atomic displacements in the surface are compared with some ab initio studies. |
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ISSN: | 0039-6028 1879-2758 |
DOI: | 10.1016/j.susc.2009.02.017 |