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

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dc.contributor.author A.F. Vassilyeva
dc.contributor.author R.I. Eglitis
dc.contributor.author E.A. Kotomin
dc.contributor.author A.K. Dauletbekova
dc.date.accessioned 2012-06-30T13:56:25Z
dc.date.available 2012-06-30T13:56:25Z
dc.date.issued 2012-06-30
dc.identifier.uri http://dspace.enu.kz/handle/data/1168
dc.description 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 exchangecorrelation 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. en_US
dc.description.abstract 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 exchangecorrelation 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. en_US
dc.language.iso en en_US
dc.relation.ispartofseries Central European Journal of Physics;2011
dc.subject MgF2 en_US
dc.subject atomic and electronic structure en_US
dc.subject surfaces en_US
dc.subject ab initio calculations en_US
dc.title Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces. en_US
dc.type Article en_US


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