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

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

arxiv: 0807.1864 · v1 · submitted 2008-07-11 · ❄️ cond-mat.mtrl-sci

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 This is my paper

classification ❄️ cond-mat.mtrl-sci

keywords atomiccubicelectroniclamno3orthorhombicstructuresurfacesabo3-perovskites

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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.

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

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