AB initio study of the F centers in CaF2: Calculations of the optical absorption, diffusion and binding energies

A. V. Puchina; V. E. Puchin; E. A. Kotomin; M. Reichling

doi:10.1016/S0038-1098(98)00027-1

AB initio study of the F centers in CaF₂: Calculations of the optical absorption, diffusion and binding energies

A. V. Puchina^*
, V. E. Puchin
, E. A. Kotomin
, M. Reichling

^*Corresponding author for this work

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

University of Latvia
Free University of Berlin
Abdus Salam International Centre for Theoretical Physics

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

30 Citations (Scopus)

Abstract

The ground electronic state of the F center in CaF₂ crystal, its optical absorption energy, the activation energy of thermal diffusion and M center dissociation to pair of F centers are calculated using the Hartree-Fock embedded molecular cluster method. Different pseudopotentials, basis sets, boundary conditions and two computer codes, EMBED96 and Gaussian94, are employed and their results compared.

Original language	English
Pages (from-to)	285-288
Number of pages	4
Journal	Solid State Communications
Volume	106
Issue number	5
DOIs	https://doi.org/10.1016/S0038-1098(98)00027-1
Publication status	Published - May 1998

Keywords

A. insulators
C. point defects
D. electronic states (localized)
D. optical properties
D. radiation effects

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10.1016/S0038-1098(98)00027-1

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title = "AB initio study of the F centers in CaF2: Calculations of the optical absorption, diffusion and binding energies",

abstract = "The ground electronic state of the F center in CaF2 crystal, its optical absorption energy, the activation energy of thermal diffusion and M center dissociation to pair of F centers are calculated using the Hartree-Fock embedded molecular cluster method. Different pseudopotentials, basis sets, boundary conditions and two computer codes, EMBED96 and Gaussian94, are employed and their results compared.",

keywords = "A. insulators, C. point defects, D. electronic states (localized), D. optical properties, D. radiation effects",

author = "Puchina, \{A. V.\} and Puchin, \{V. E.\} and Kotomin, \{E. A.\} and M. Reichling",

year = "1998",

month = may,

doi = "10.1016/S0038-1098(98)00027-1",

language = "English",

volume = "106",

pages = "285--288",

journal = "Solid State Communications",

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TY - JOUR

T1 - AB initio study of the F centers in CaF2

T2 - Calculations of the optical absorption, diffusion and binding energies

AU - Puchina, A. V.

AU - Puchin, V. E.

AU - Kotomin, E. A.

AU - Reichling, M.

PY - 1998/5

Y1 - 1998/5

N2 - The ground electronic state of the F center in CaF2 crystal, its optical absorption energy, the activation energy of thermal diffusion and M center dissociation to pair of F centers are calculated using the Hartree-Fock embedded molecular cluster method. Different pseudopotentials, basis sets, boundary conditions and two computer codes, EMBED96 and Gaussian94, are employed and their results compared.

AB - The ground electronic state of the F center in CaF2 crystal, its optical absorption energy, the activation energy of thermal diffusion and M center dissociation to pair of F centers are calculated using the Hartree-Fock embedded molecular cluster method. Different pseudopotentials, basis sets, boundary conditions and two computer codes, EMBED96 and Gaussian94, are employed and their results compared.

KW - A. insulators

KW - C. point defects

KW - D. electronic states (localized)

KW - D. optical properties

KW - D. radiation effects

UR - https://www.scopus.com/pages/publications/0032064428

U2 - 10.1016/S0038-1098(98)00027-1

DO - 10.1016/S0038-1098(98)00027-1

M3 - Article

AN - SCOPUS:0032064428

SN - 0038-1098

VL - 106

SP - 285

EP - 288

JO - Solid State Communications

JF - Solid State Communications

IS - 5

ER -

AB initio study of the F centers in CaF₂: Calculations of the optical absorption, diffusion and binding energies

Abstract

Keywords

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