Ab initio calculations of the H centers in MgF2 crystals

F. U. Abuova; A. T. Akilbekov; E. A. Kotomin

doi:10.1088/1757-899X/38/1/012041

Ab initio calculations of the H centers in MgF₂ crystals

F. U. Abuova^*
, A. T. Akilbekov
, E. A. Kotomin

^*Corresponding author for this work

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

L.N. Gumilyov Eurasian National University
Max Planck Institute for Solid State Research

Research output: Contribution to journal › Conference article › peer-review

1 Citation (Scopus)

Abstract

MgF₂ with 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 centres). 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 discussed.

Original language	English
Article number	012041
Journal	IOP Conference Series: Materials Science and Engineering
Volume	38
Issue number	1
DOIs	https://doi.org/10.1088/1757-899X/38/1/012041
Publication status	Published - 2012
Event	International Conference on Functional Materials and Nanotechnologies, FM and NT 2012 - Riga, Latvia Duration: 17 Apr 2012 → 20 Apr 2012

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10.1088/1757-899X/38/1/012041

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title = "Ab initio calculations of the H centers in MgF2 crystals",

abstract = "MgF2 with 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 centres). 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 discussed.",

author = "Abuova, \{F. U.\} and Akilbekov, \{A. T.\} and Kotomin, \{E. A.\}",

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T1 - Ab initio calculations of the H centers in MgF2 crystals

AU - Abuova, F. U.

AU - Akilbekov, A. T.

AU - Kotomin, E. A.

PY - 2012

Y1 - 2012

N2 - MgF2 with 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 centres). 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 discussed.

AB - MgF2 with 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 centres). 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 discussed.

UR - https://www.scopus.com/pages/publications/84874077061

UR - https://iopscience.iop.org/article/10.1088/1757-899X/38/1/012041

U2 - 10.1088/1757-899X/38/1/012041

DO - 10.1088/1757-899X/38/1/012041

M3 - Conference article

AN - SCOPUS:84874077061

SN - 1757-8981

VL - 38

JO - IOP Conference Series: Materials Science and Engineering

JF - IOP Conference Series: Materials Science and Engineering

IS - 1

M1 - 012041

T2 - International Conference on Functional Materials and Nanotechnologies, FM and NT 2012

Y2 - 17 April 2012 through 20 April 2012

ER -

Ab initio calculations of the H centers in MgF₂ crystals

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