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

^*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
Ben-Gurion University of the Negev
Technion-Israel Institute of Technology

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

30 Citations (Scopus)

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
Publication status	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

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10.1016/j.apsusc.2004.05.171

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@article{4dae0f27fe174ecb94d494428b9c8937,

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",

year = "2004",

month = nov,

day = "15",

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

language = "English",

volume = "238",

pages = "457--463",

journal = "Applied Surface Science",

issn = "0169-4332",

publisher = "Elsevier B.V.",

number = "1-4 SPEC. ISS.",

note = "APHYS 2003 ; Conference date: 13-10-2003 Through 18-10-2003",

}

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.

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

UR - https://www.scopus.com/pages/publications/4644229378

U2 - 10.1016/j.apsusc.2004.05.171

DO - 10.1016/j.apsusc.2004.05.171

M3 - Conference article

AN - SCOPUS:4644229378

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 -

Ab initio calculations of the LaMnO ₃ surface properties

Abstract

Keywords

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