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

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

2009-04-23

arxiv.org/abs/0904.3585v1

Surface Science,603 948 (2009)

Physics

Condensed Matter

Materials Science

26 Pagpes, 4 Figures

Scientific paper

10.1016/j.susc.2009.02.017

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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