First-principles modeling of the H color centers in MgF2 crystals

Alma Dauletbekova; Fatima Abuova; Abdirash Akilbekov; Eugene Kotomin; Sergey Piskunov

doi:10.1002/pssc.201200474

First-principles modeling of the H color centers in MgF2 crystals

Alma Dauletbekova^*
, Fatima Abuova
, Abdirash Akilbekov
, Eugene Kotomin
, Sergey Piskunov

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics
Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics

L.N. Gumilyov Eurasian National University

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

7 Citations (Scopus)

Abstract

MgF₂ with a rutile structure is important wide-gap optical material with numerous applications. We present and discuss the results of calculations for basic hole defects - interstitial F atoms (called also the colour H centers). This study is based on the large scale ab initio DFT calculations using hybrid B3PW exchange-correlation functional as implemented into CRYSTAL computer code. The electronic structure, atomic geometry, charge density distribution are calculated and compared with similar defects in CaF₂ fluorite. It is shown that the H centers oriented nearly parallel to the (110) axis are energetically more favourable than those oriented along the (001) axis, in agreement with experiment.

Original language	English
Pages (from-to)	160-164
Number of pages	5
Journal	Physica Status Solidi (C) Current Topics in Solid State Physics
Volume	10
Issue number	2
DOIs	https://doi.org/10.1002/pssc.201200474
Publication status	Published - Feb 2013

OECD Field of Science

1.3 Physical Sciences

Keywords

Atomic and electronic structure
First-principles calculations
H-centers
MgF2
Point defects

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10.1002/pssc.201200474

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title = "First-principles modeling of the H color centers in MgF2 crystals",

abstract = "MgF2 with a rutile structure is important wide-gap optical material with numerous applications. We present and discuss the results of calculations for basic hole defects - interstitial F atoms (called also the colour H centers). This study is based on the large scale ab initio DFT calculations using hybrid B3PW exchange-correlation functional as implemented into CRYSTAL computer code. The electronic structure, atomic geometry, charge density distribution are calculated and compared with similar defects in CaF2 fluorite. It is shown that the H centers oriented nearly parallel to the (110) axis are energetically more favourable than those oriented along the (001) axis, in agreement with experiment.",

keywords = "Atomic and electronic structure, First-principles calculations, H-centers, MgF2, Point defects",

author = "Alma Dauletbekova and Fatima Abuova and Abdirash Akilbekov and Eugene Kotomin and Sergey Piskunov",

year = "2013",

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T1 - First-principles modeling of the H color centers in MgF2 crystals

AU - Dauletbekova, Alma

AU - Abuova, Fatima

AU - Akilbekov, Abdirash

AU - Kotomin, Eugene

AU - Piskunov, Sergey

PY - 2013/2

Y1 - 2013/2

N2 - MgF2 with a rutile structure is important wide-gap optical material with numerous applications. We present and discuss the results of calculations for basic hole defects - interstitial F atoms (called also the colour H centers). This study is based on the large scale ab initio DFT calculations using hybrid B3PW exchange-correlation functional as implemented into CRYSTAL computer code. The electronic structure, atomic geometry, charge density distribution are calculated and compared with similar defects in CaF2 fluorite. It is shown that the H centers oriented nearly parallel to the (110) axis are energetically more favourable than those oriented along the (001) axis, in agreement with experiment.

AB - MgF2 with a rutile structure is important wide-gap optical material with numerous applications. We present and discuss the results of calculations for basic hole defects - interstitial F atoms (called also the colour H centers). This study is based on the large scale ab initio DFT calculations using hybrid B3PW exchange-correlation functional as implemented into CRYSTAL computer code. The electronic structure, atomic geometry, charge density distribution are calculated and compared with similar defects in CaF2 fluorite. It is shown that the H centers oriented nearly parallel to the (110) axis are energetically more favourable than those oriented along the (001) axis, in agreement with experiment.

KW - Atomic and electronic structure

KW - First-principles calculations

KW - H-centers

KW - MgF2

KW - Point defects

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DO - 10.1002/pssc.201200474

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JO - Physica Status Solidi (C) Current Topics in Solid State Physics

JF - Physica Status Solidi (C) Current Topics in Solid State Physics

IS - 2

ER -

First-principles modeling of the H color centers in MgF2 crystals

Abstract

OECD Field of Science

Keywords

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