The first principles calculations of the atomic and electronic structure of cubic and orthorhombic LaMnO3 surfaces

6533b855fe1ef96bd12b1471

RESEARCH PRODUCT

The first principles calculations of the atomic and electronic structure of cubic and orthorhombic LaMnO3 surfaces

Yu. A. Mastrikov E. A. Kotomin E. Heifets J. Maier

subject

Condensed Matter - Materials Science Condensed Matter::Materials Science Materials Science (cond-mat.mtrl-sci)FOS: Physical sciences Condensed Matter::Strongly Correlated Electrons

description

Combining GGA-plane wave approach as implemented into the VASP - 4.6.19 computer code with a slab model, we studied in detail the atomic and electronic structure of the LaMnO3 surfaces, in both cubic and orthorhombic phases. The results obtained are compared with similar studies for other ABO3-perovskites.

year	journal	country	edition	language
2008-07-11

https://dx.doi.org/10.48550/arxiv.0807.1864

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