Ab initio Hartree-Fock calculations of LaMnO3 (1 1 0) surfaces

R. A. Evarestov; E. A. Kotomin; E. Heifets; J. Maier; G. Borstel

doi:10.1016/S0038-1098(03)00440-X

Ab initio Hartree-Fock calculations of LaMnO₃ (1 1 0) surfaces

R. A. Evarestov
, E. A. Kotomin^*
, E. Heifets
, J. Maier
, G. Borstel

^*Corresponding author for this work

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

St. Petersburg State University
Max Planck Institute for Solid State Research
California Institute of Technology
Osnabrück University

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

28 Citations (Scopus)

Abstract

The results of ab initio Hartee-fock calculations of the LaMnO₃(110) surface were presented. The properties of a stoichiometric surface were compared with oxygen vacancies by using seven-plane slabs, periodic in 2D and containing three formula units. The surface energy before and after relaxation, for both ferromagnetic and antiferromagnetic spin orderings in a slab was also calculated.

Original language	English
Pages (from-to)	367-371
Number of pages	5
Journal	Solid State Communications
Volume	127
Issue number	5
DOIs	https://doi.org/10.1016/S0038-1098(03)00440-X
Publication status	Published - Jul 2003

Keywords

A. Surfaces and Interfaces
D. Electronic band structure

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10.1016/S0038-1098(03)00440-X

Cite this

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abstract = "The results of ab initio Hartee-fock calculations of the LaMnO3(110) surface were presented. The properties of a stoichiometric surface were compared with oxygen vacancies by using seven-plane slabs, periodic in 2D and containing three formula units. The surface energy before and after relaxation, for both ferromagnetic and antiferromagnetic spin orderings in a slab was also calculated.",

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pages = "367--371",

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T1 - Ab initio Hartree-Fock calculations of LaMnO3 (1 1 0) surfaces

AU - Evarestov, R. A.

AU - Kotomin, E. A.

AU - Heifets, E.

AU - Maier, J.

AU - Borstel, G.

PY - 2003/7

Y1 - 2003/7

N2 - The results of ab initio Hartee-fock calculations of the LaMnO3(110) surface were presented. The properties of a stoichiometric surface were compared with oxygen vacancies by using seven-plane slabs, periodic in 2D and containing three formula units. The surface energy before and after relaxation, for both ferromagnetic and antiferromagnetic spin orderings in a slab was also calculated.

AB - The results of ab initio Hartee-fock calculations of the LaMnO3(110) surface were presented. The properties of a stoichiometric surface were compared with oxygen vacancies by using seven-plane slabs, periodic in 2D and containing three formula units. The surface energy before and after relaxation, for both ferromagnetic and antiferromagnetic spin orderings in a slab was also calculated.

KW - A. Surfaces and Interfaces

KW - D. Electronic band structure

UR - https://www.scopus.com/pages/publications/0043166627

U2 - 10.1016/S0038-1098(03)00440-X

DO - 10.1016/S0038-1098(03)00440-X

M3 - Article

AN - SCOPUS:0043166627

SN - 0038-1098

VL - 127

SP - 367

EP - 371

JO - Solid State Communications

JF - Solid State Communications

IS - 5

ER -

Ab initio Hartree-Fock calculations of LaMnO₃ (1 1 0) surfaces

Abstract

Keywords

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