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

• Autorzy: Anna Vassilyeva , Robert Eglitis , Eugene Kotomin , Alma Dauletbekova
• Języki publikacji: EN

Abstrakty

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.

Słowa kluczowe

EN

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

• Czasopismo: Open Physics
• Rocznik: 2011
• Tom: 9
• Numer: 2
• Strony: 515-518

Daty

wydano

2011-04-01

online

2011-02-20

Twórcy

autor

Anna Vassilyeva

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

autor

Robert Eglitis

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

autor

Eugene Kotomin

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

autor

Alma Dauletbekova

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

Bibliografia

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Identyfikatory

DOI

10.2478/s11534-010-0101-1