Ab initio calculations of the LaMnO                         3                          surface properties

R. A. Evarestov; E. A. Kotomin; D. Fuks; J. Felsteiner; J. Maier

doi:10.1016/j.apsusc.2004.05.171

Ab initio calculations of the LaMnO ₃ surface properties

R. A. Evarestov, E. A. Kotomin, D. Fuks, J. Felsteiner, J. Maier

Research output: Contribution to journal › Conference article › peer-review

Abstract

We present the results of ab initio Hartree-Fock calculations of the LaMnO ₃ (001) and (110) polar surfaces. Using 7- and 8-plane slabs periodic in 2D along the x, y-axes, we compare the properties of a stoichiometric slabs with structural oxygen vacancies, and non-stoichiometric, defect-free slabs, analyze the dispersion of the effective charges near the surface, and calculate the surface energy, for both ferromagnetic and antiferromagnetic spin orderings in a slab.

Original language	English
Pages (from-to)	457-463
Number of pages	7
Journal	Applied Surface Science
Volume	238
Issue number	1-4 SPEC. ISS.
DOIs	https://doi.org/10.1016/j.apsusc.2004.05.171
State	Published - 15 Nov 2004
Event	APHYS 2003 - Badajoz, Spain Duration: 13 Oct 2003 → 18 Oct 2003

Keywords

Ab initio calculations
Electronic band structure
LaMnO
Surfaces and interfaces

ASJC Scopus subject areas

General Chemistry
Condensed Matter Physics
General Physics and Astronomy
Surfaces and Interfaces
Surfaces, Coatings and Films

Access to Document

10.1016/j.apsusc.2004.05.171

Cite this

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title = "Ab initio calculations of the LaMnO 3 surface properties",

abstract = " We present the results of ab initio Hartree-Fock calculations of the LaMnO 3 (001) and (110) polar surfaces. Using 7- and 8-plane slabs periodic in 2D along the x, y-axes, we compare the properties of a stoichiometric slabs with structural oxygen vacancies, and non-stoichiometric, defect-free slabs, analyze the dispersion of the effective charges near the surface, and calculate the surface energy, for both ferromagnetic and antiferromagnetic spin orderings in a slab.",

keywords = "Ab initio calculations, Electronic band structure, LaMnO, Surfaces and interfaces",

author = "Evarestov, {R. A.} and Kotomin, {E. A.} and D. Fuks and J. Felsteiner and J. Maier",

note = "Funding Information: This study was partly supported by the German-Israeli Foundation (project # GIF G-703-41.10/2001 to EK, JF and JM). The authors thank E. Heifets, S. Dorfman and J. Fleig for fruitful discussions.; APHYS 2003 ; Conference date: 13-10-2003 Through 18-10-2003",

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doi = "10.1016/j.apsusc.2004.05.171",

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TY - JOUR

T1 - Ab initio calculations of the LaMnO 3 surface properties

AU - Evarestov, R. A.

AU - Kotomin, E. A.

AU - Fuks, D.

AU - Felsteiner, J.

AU - Maier, J.

N1 - Funding Information: This study was partly supported by the German-Israeli Foundation (project # GIF G-703-41.10/2001 to EK, JF and JM). The authors thank E. Heifets, S. Dorfman and J. Fleig for fruitful discussions.

PY - 2004/11/15

Y1 - 2004/11/15

N2 - We present the results of ab initio Hartree-Fock calculations of the LaMnO 3 (001) and (110) polar surfaces. Using 7- and 8-plane slabs periodic in 2D along the x, y-axes, we compare the properties of a stoichiometric slabs with structural oxygen vacancies, and non-stoichiometric, defect-free slabs, analyze the dispersion of the effective charges near the surface, and calculate the surface energy, for both ferromagnetic and antiferromagnetic spin orderings in a slab.

AB - We present the results of ab initio Hartree-Fock calculations of the LaMnO 3 (001) and (110) polar surfaces. Using 7- and 8-plane slabs periodic in 2D along the x, y-axes, we compare the properties of a stoichiometric slabs with structural oxygen vacancies, and non-stoichiometric, defect-free slabs, analyze the dispersion of the effective charges near the surface, and calculate the surface energy, for both ferromagnetic and antiferromagnetic spin orderings in a slab.

KW - Ab initio calculations

KW - Electronic band structure

KW - LaMnO

KW - Surfaces and interfaces

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DO - 10.1016/j.apsusc.2004.05.171

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SN - 0169-4332

VL - 238

SP - 457

EP - 463

JO - Applied Surface Science

JF - Applied Surface Science

IS - 1-4 SPEC. ISS.

T2 - APHYS 2003

Y2 - 13 October 2003 through 18 October 2003

ER -