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Atomistic modeling of polar LaMnO3 surfaces. / Heifets, E.; Evarestov, R. A.; Kotomin, E. A.; Dorfman, S.; Maier, J.

в: Sensors and Actuators, B: Chemical, Том 100, № 1-2, 01.06.2004, стр. 81-87.

Результаты исследований: Научные публикации в периодических изданиях › статья в журнале по материалам конференции › Рецензирование

Harvard

Heifets, E, Evarestov, RA, Kotomin, EA, Dorfman, S & Maier, J 2004, 'Atomistic modeling of polar LaMnO3 surfaces', Sensors and Actuators, B: Chemical, Том. 100, № 1-2, стр. 81-87. https://doi.org/10.1016/j.snb.2003.12.026

APA

Heifets, E., Evarestov, R. A., Kotomin, E. A., Dorfman, S., & Maier, J. (2004). Atomistic modeling of polar LaMnO3 surfaces. Sensors and Actuators, B: Chemical, 100(1-2), 81-87. https://doi.org/10.1016/j.snb.2003.12.026

Vancouver

Heifets E, Evarestov RA, Kotomin EA, Dorfman S, Maier J. Atomistic modeling of polar LaMnO3 surfaces. Sensors and Actuators, B: Chemical. 2004 Июнь 1;100(1-2):81-87. https://doi.org/10.1016/j.snb.2003.12.026

Author

Heifets, E. ; Evarestov, R. A. ; Kotomin, E. A. ; Dorfman, S. ; Maier, J. / Atomistic modeling of polar LaMnO3 surfaces. в: Sensors and Actuators, B: Chemical. 2004 ; Том 100, № 1-2. стр. 81-87.

BibTeX

@article{ce2df59245f44b70baf1ffb643c1bd84,
title = "Atomistic modeling of polar LaMnO3 surfaces",
abstract = "The results of the atomic and electronic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO3 (110) O-terminated polar surface. We compare results of the classical shell model (SM) and ab initio Hartree-Fock calculations for three possible surface models, including (1×2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by considerable macroscopic surface polarization. Properties of stoichiometric surfaces with oxygen vacancies and non-stoichiometric defect-free surfaces are compared, along with ferromagnetic and antiferromagnetic (AFM) Mn spin orderings in slabs.",
keywords = "Ab initio and semi-empirical calculations, Atomic and electronic structure, LaMnO, Thin oxide films",
author = "E. Heifets and Evarestov, {R. A.} and Kotomin, {E. A.} and S. Dorfman and J. Maier",
note = "Funding Information: This study was supported by the German–Israeli Foundation (grant no. GIF G-703.41.10/2001). Authors are indebted to H.-U. Habermeier, N. Kovaleva and J. Fleig for many fruitful discussions.; New Materials and Technologies in Sensor Applications, Proceedings ; Conference date: 10-06-2003 Through 13-06-2003",
year = "2004",
month = jun,
day = "1",
doi = "10.1016/j.snb.2003.12.026",
language = "English",
volume = "100",
pages = "81--87",
journal = "Sensors and Actuators, B: Chemical",
issn = "0925-4005",
publisher = "Elsevier",
number = "1-2",

}

RIS

TY - JOUR

T1 - Atomistic modeling of polar LaMnO3 surfaces

AU - Heifets, E.

AU - Evarestov, R. A.

AU - Kotomin, E. A.

AU - Dorfman, S.

AU - Maier, J.

N1 - Funding Information: This study was supported by the German–Israeli Foundation (grant no. GIF G-703.41.10/2001). Authors are indebted to H.-U. Habermeier, N. Kovaleva and J. Fleig for many fruitful discussions.

PY - 2004/6/1

Y1 - 2004/6/1

N2 - The results of the atomic and electronic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO3 (110) O-terminated polar surface. We compare results of the classical shell model (SM) and ab initio Hartree-Fock calculations for three possible surface models, including (1×2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by considerable macroscopic surface polarization. Properties of stoichiometric surfaces with oxygen vacancies and non-stoichiometric defect-free surfaces are compared, along with ferromagnetic and antiferromagnetic (AFM) Mn spin orderings in slabs.

AB - The results of the atomic and electronic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO3 (110) O-terminated polar surface. We compare results of the classical shell model (SM) and ab initio Hartree-Fock calculations for three possible surface models, including (1×2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by considerable macroscopic surface polarization. Properties of stoichiometric surfaces with oxygen vacancies and non-stoichiometric defect-free surfaces are compared, along with ferromagnetic and antiferromagnetic (AFM) Mn spin orderings in slabs.

KW - Ab initio and semi-empirical calculations

KW - Atomic and electronic structure

KW - LaMnO

KW - Thin oxide films

UR - http://www.scopus.com/inward/record.url?scp=2342622691&partnerID=8YFLogxK

U2 - 10.1016/j.snb.2003.12.026

DO - 10.1016/j.snb.2003.12.026

M3 - Conference article

AN - SCOPUS:2342622691

VL - 100

SP - 81

EP - 87

JO - Sensors and Actuators, B: Chemical

JF - Sensors and Actuators, B: Chemical

SN - 0925-4005

IS - 1-2

T2 - New Materials and Technologies in Sensor Applications, Proceedings

Y2 - 10 June 2003 through 13 June 2003

ER -

ID: 84354473