Calculations of diffusion energies for defects in MgO crystals

E. A. Kotomin; P. W.M. Jacobs; N. E. Christensen; T. Brudevoll; M. M. Kuklja; A. I. Popov

doi:10.4028/www.scientific.net/DDF.143-147.1231

Calculations of diffusion energies for defects in MgO crystals

E. A. Kotomin
, P. W.M. Jacobs
, N. E. Christensen
, T. Brudevoll
, M. M. Kuklja
, A. I. Popov

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

Aarhus University
Western University
University of Latvia
CEA-CNRS

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

15 Citations (Scopus)

Abstract

This paper describes theoretical investigations into the mechanisms of diffusion of some charged and neutral atomic species in MgO and some electronic defects (F and F⁺ centres) in MgO, using ab initio, semi-empirical, and pair-potential techniques.

Original language	English
Pages (from-to)	1231-1236
Number of pages	6
Journal	Defect and Diffusion Forum
Volume	143-147
DOIs	https://doi.org/10.4028/www.scientific.net/DDF.143-147.1231
Publication status	Published - 1997

Keywords

Aggregation
Computer simulation
Defects
Diffusion
Magnesium oxide

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Cite this

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title = "Calculations of diffusion energies for defects in MgO crystals",

abstract = "This paper describes theoretical investigations into the mechanisms of diffusion of some charged and neutral atomic species in MgO and some electronic defects (F and F+ centres) in MgO, using ab initio, semi-empirical, and pair-potential techniques.",

keywords = "Aggregation, Computer simulation, Defects, Diffusion, Magnesium oxide",

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AU - Kotomin, E. A.

AU - Jacobs, P. W.M.

AU - Christensen, N. E.

AU - Brudevoll, T.

AU - Kuklja, M. M.

AU - Popov, A. I.

PY - 1997

Y1 - 1997

N2 - This paper describes theoretical investigations into the mechanisms of diffusion of some charged and neutral atomic species in MgO and some electronic defects (F and F+ centres) in MgO, using ab initio, semi-empirical, and pair-potential techniques.

AB - This paper describes theoretical investigations into the mechanisms of diffusion of some charged and neutral atomic species in MgO and some electronic defects (F and F+ centres) in MgO, using ab initio, semi-empirical, and pair-potential techniques.

KW - Aggregation

KW - Computer simulation

KW - Defects

KW - Diffusion

KW - Magnesium oxide

UR - https://www.scopus.com/pages/publications/0009454444

U2 - 10.4028/www.scientific.net/DDF.143-147.1231

DO - 10.4028/www.scientific.net/DDF.143-147.1231

M3 - Article

AN - SCOPUS:0009454444

SN - 1012-0386

VL - 143-147

SP - 1231

EP - 1236

JO - Defect and Diffusion Forum

JF - Defect and Diffusion Forum

ER -

Calculations of diffusion energies for defects in MgO crystals

Abstract

Keywords

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