Journal
SURFACE SCIENCE
Volume 603, Issue 2, Pages 326-335Publisher
ELSEVIER
DOI: 10.1016/j.susc.2008.11.034
Keywords
LaMnO3; Surfaces; Ab initio calculations
Categories
Funding
- Latvian National Program on Material Science
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We studied in detail the atomic and electronic structure of the LaMnO3 surfaces, in both cubic and orthorhombic phases, combining GGA-plane wave approach, as implemented into the VASP-4.6.19 computer code, with a slab model. These studies are complemented by a thermodynamic analysis of the surface stability at different gas pressures and temperatures. The obtained results are compared with similar studies for other ABO(3)-perovskites. (C) 2008 Elsevier B.V. All rights reserved.
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