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Journal
2011 | 9 | 2 | 515-518
Article title

Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces

Content
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Languages of publication
EN
Abstracts
EN
The results of ab initio slab calculations of surface relaxations, rumplings and charge distribution for the different terminations of the MgF2 (011) and (111) polar surfaces are presented and discussed. We have employed the computer code CRYSTAL with the Gaussian basis set and the hybrid B3PW exchange-correlation functional. Despite the ionic nature of the chemical bonding at both surfaces, a considerable decrease of the optical band gap is predicted (1.3 eV or 10%) for the (111) surface as compared to the bulk.
Publisher

Journal
Year
Volume
9
Issue
2
Pages
515-518
Physical description
Dates
published
1 - 4 - 2011
online
20 - 2 - 2011
Contributors
  • L.N. Gumilyov Eurasian National University, 3 Munaitpasov Str., Astana, 010000, Kazakhstan
  • Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV1063, Latvia, reglitis@yahoo.com
  • Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV1063, Latvia
  • L.N. Gumilyov Eurasian National University, 3 Munaitpasov Str., Astana, 010000, Kazakhstan
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-010-0101-1
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