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

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

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

Zinātniskās darbības rezultāts: Devums žurnālam › Konferences zinātniskais raksts › koleģiāli recenzēts

1 Atsauce (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Raksta numurs	012041
Žurnāls	IOP Conference Series: Materials Science and Engineering
Sējums	38
Izdevuma numurs	1
DOIs	https://doi.org/10.1088/1757-899X/38/1/012041
Publikācijas statuss	Publicēts - 2012
Pasākums	International Conference on Functional Materials and Nanotechnologies, FM and NT 2012 - Riga, Latvija Ilgums: 17 apr. 2012 → 20 apr. 2012

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

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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.",

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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.

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

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

M3 - Conference article

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JO - IOP Conference Series: Materials Science and Engineering

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

Y2 - 17 April 2012 through 20 April 2012

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