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

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

Aarhus University
University of Latvia

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

45 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	61-66
Lapu skaits	6
Žurnāls	Physica Status Solidi (B): Basic Research
Sējums	195
Izdevuma numurs	1
DOIs	https://doi.org/10.1002/pssb.2221950107
Publikācijas statuss	Publicēts - maijs 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.\}",

year = "1996",

month = may,

doi = "10.1002/pssb.2221950107",

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T1 - Quantum chemical calculations of the electron center diffusion in MgO crystals

AU - Popov, A. I.

AU - Kotomin, E. A.

AU - Kuklja, M. M.

PY - 1996/5

Y1 - 1996/5

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

VL - 195

SP - 61

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

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