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

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

Max Planck Institute for Solid State Research

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

109 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	326-335
Lapu skaits	10
Žurnāls	Surface Science
Sējums	603
Izdevuma numurs	2
DOIs	https://doi.org/10.1016/j.susc.2008.11.034
Publikācijas statuss	Publicēts - 15 janv. 2009

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10.1016/j.susc.2008.11.034

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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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T1 - Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces

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

U2 - 10.1016/j.susc.2008.11.034

DO - 10.1016/j.susc.2008.11.034

M3 - Article

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