Quantum chemical calculations of the electron center diffusion in MgO crystals

A. I. Popov; E. A. Kotomin; M. M. Kuklja

doi:10.1002/pssb.2221950107

Quantum chemical calculations of the electron center diffusion in MgO crystals

A. I. Popov^*
, E. A. Kotomin
, M. M. Kuklja

^*Corresponding author for this work

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

Aarhus University
University of Latvia

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

45 Citations (Scopus)

Abstract

Large-scale quantum chemical simulations of the diffusion hops of empty cation and anion vacancies, as well as F⁺ and F centers in MgO crystals have been done. The atomic configurations for 224-site cluster and charge density distribution are analyzed for the equilibrium and saddle-point configurations during the defect hops. The relevant activation energy for diffusion increases monotonically in the series V_a → F⁺ → F center.

Original language	English
Pages (from-to)	61-66
Number of pages	6
Journal	Physica Status Solidi (B): Basic Research
Volume	195
Issue number	1
DOIs	https://doi.org/10.1002/pssb.2221950107
Publication status	Published - May 1996

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title = "Quantum chemical calculations of the electron center diffusion in MgO crystals",

abstract = "Large-scale quantum chemical simulations of the diffusion hops of empty cation and anion vacancies, as well as F+ and F centers in MgO crystals have been done. The atomic configurations for 224-site cluster and charge density distribution are analyzed for the equilibrium and saddle-point configurations during the defect hops. The relevant activation energy for diffusion increases monotonically in the series Va → F+ → F center.",

author = "Popov, \{A. I.\} and Kotomin, \{E. A.\} and Kuklja, \{M. M.\}",

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AU - Popov, A. I.

AU - Kotomin, E. A.

AU - Kuklja, M. M.

PY - 1996/5

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N2 - Large-scale quantum chemical simulations of the diffusion hops of empty cation and anion vacancies, as well as F+ and F centers in MgO crystals have been done. The atomic configurations for 224-site cluster and charge density distribution are analyzed for the equilibrium and saddle-point configurations during the defect hops. The relevant activation energy for diffusion increases monotonically in the series Va → F+ → F center.

AB - Large-scale quantum chemical simulations of the diffusion hops of empty cation and anion vacancies, as well as F+ and F centers in MgO crystals have been done. The atomic configurations for 224-site cluster and charge density distribution are analyzed for the equilibrium and saddle-point configurations during the defect hops. The relevant activation energy for diffusion increases monotonically in the series Va → F+ → F center.

UR - https://www.scopus.com/pages/publications/0040601548

U2 - 10.1002/pssb.2221950107

DO - 10.1002/pssb.2221950107

M3 - Article

AN - SCOPUS:0040601548

SN - 0370-1972

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EP - 66

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

IS - 1

ER -

Quantum chemical calculations of the electron center diffusion in MgO crystals

Abstract

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