Atomistic modeling of polar LaMnO3 surfaces

E. Heifets; R. A. Evarestov; E. A. Kotomin; S. Dorfman; J. Maier

doi:10.1016/j.snb.2003.12.026

Atomistic modeling of polar LaMnO₃ surfaces

E. Heifets
, R. A. Evarestov
, E. A. Kotomin
, S. Dorfman^*
, J. Maier

^*Corresponding author for this work

California Institute of Technology
Max Planck Institute for Solid State Research
St. Petersburg State University
Technion-Israel Institute of Technology

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

10 Citations (Scopus)

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.

Original language	English
Pages (from-to)	81-87
Number of pages	7
Journal	Sensors and Actuators B: Chemical
Volume	100
Issue number	1-2
DOIs	https://doi.org/10.1016/j.snb.2003.12.026
Publication status	Published - 1 Jun 2004
Externally published	Yes
Event	New Materials and Technologies in Sensor Applications, Proceedings - Strasbourg, France Duration: 10 Jun 2003 → 13 Jun 2003

Keywords

Ab initio and semi-empirical calculations
Atomic and electronic structure
LaMnO
Thin oxide films

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10.1016/j.snb.2003.12.026

Cite this

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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",

year = "2004",

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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 B.V.",

number = "1-2",

note = "New Materials and Technologies in Sensor Applications, Proceedings ; Conference date: 10-06-2003 Through 13-06-2003",

}

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.

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 - https://www.scopus.com/pages/publications/2342622691

U2 - 10.1016/j.snb.2003.12.026

DO - 10.1016/j.snb.2003.12.026

M3 - Conference article

AN - SCOPUS:2342622691

SN - 0925-4005

VL - 100

SP - 81

EP - 87

JO - Sensors and Actuators B: Chemical

JF - Sensors and Actuators B: Chemical

IS - 1-2

T2 - New Materials and Technologies in Sensor Applications, Proceedings

Y2 - 10 June 2003 through 13 June 2003

ER -

Atomistic modeling of polar LaMnO₃ surfaces

Abstract

Keywords

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