Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces

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

doi:10.1016/j.susc.2008.11.034

Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO₃ surfaces

Yu A. Mastrikov
, E. Heifets
, E. A. Kotomin^*
, J. Maier

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Max Planck Institute for Solid State Research

Research output: Contribution to journal › Article › peer-review

109 Citations (Scopus)

Abstract

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 ABO₃-perovskites.

Original language	English
Pages (from-to)	326-335
Number of pages	10
Journal	Surface Science
Volume	603
Issue number	2
DOIs	https://doi.org/10.1016/j.susc.2008.11.034
Publication status	Published - 15 Jan 2009

Keywords

Ab initio calculations
LaMnO
Surfaces

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10.1016/j.susc.2008.11.034

Cite this

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abstract = "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 ABO3-perovskites.",

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AU - Mastrikov, Yu A.

AU - Heifets, E.

AU - Kotomin, E. A.

AU - Maier, J.

PY - 2009/1/15

Y1 - 2009/1/15

N2 - 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 ABO3-perovskites.

AB - 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 ABO3-perovskites.

KW - Ab initio calculations

KW - LaMnO

KW - Surfaces

UR - https://www.scopus.com/pages/publications/58249117997

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DO - 10.1016/j.susc.2008.11.034

M3 - Article

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SP - 326

EP - 335

JO - Surface Science

JF - Surface Science

IS - 2

ER -

Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO₃ surfaces

Abstract

Keywords

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