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

• Authors: Anna Vassilyeva , Robert Eglitis , Eugene Kotomin , Alma Dauletbekova
• 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.

Keywords

EN

MgF2 ; ab initio calculations; surfaces; atomic and electronic structure

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2011
• Volume: 9
• Issue: 2
• Pages: 515-518

Dates

published

1 - 4 - 2011

online

20 - 2 - 2011

Contributors

author

Anna Vassilyeva

• L.N. Gumilyov Eurasian National University, 3 Munaitpasov Str., Astana, 010000, Kazakhstan

author

Robert Eglitis

• Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV1063, Latvia

author

Eugene Kotomin

• Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV1063, Latvia

author

Alma Dauletbekova

• L.N. Gumilyov Eurasian National University, 3 Munaitpasov Str., Astana, 010000, Kazakhstan

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Identifiers

DOI

10.2478/s11534-010-0101-1