Ab initio calculations of MgF 2 (0 0 1) and (0 1 1) surface structure

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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 2012-12-24T08:44:07Z
dc.date.available 2012-12-24T08:44:07Z
dc.date.issued 2012-12-24
dc.identifier.uri http://repository.enu.kz/handle/123456789/3404
dc.description We present the results of calculations of surface relaxations, rumplings, and charge distribution for the MgF 2 (0 0 1) and (0 1 1) surfaces using ab initio code Crystal-2003 and the hybrid exchange-correlation B3PW functional. These two neutral and polar surfaces show very small relaxation and negligible increase of covalent contribution to the chemical bonding thus remaining considerably ionic. The calculated bulk optical band gap is in a good agreement with the experimental value, whereas optical band gap for the polar (0 1 1) surface is reduced by 0.6 eV compared with the calculated bulk value, in contrast to the (0 0 1) surface gap which remains very close to the bulk. en_US
dc.description.abstract We present the results of calculations of surface relaxations, rumplings, and charge distribution for the MgF 2 (0 0 1) and (0 1 1) surfaces using ab initio code Crystal-2003 and the hybrid exchange-correlation B3PW functional. These two neutral and polar surfaces show very small relaxation and negligible increase of covalent contribution to the chemical bonding thus remaining considerably ionic. The calculated bulk optical band gap is in a good agreement with the experimental value, whereas optical band gap for the polar (0 1 1) surface is reduced by 0.6 eV compared with the calculated bulk value, in contrast to the (0 0 1) surface gap which remains very close to the bulk. en_US
dc.description.sponsorship Евразийский национальный университет en_US
dc.subject MgF 2 crystal en_US
dc.subject Ab initio calculations en_US
dc.subject Surfaces en_US
dc.subject Atomic and electronic structure en_US
dc.subject Surface relaxation en_US
dc.subject Effective charges en_US
dc.subject Optical band gap en_US
dc.title Ab initio calculations of MgF 2 (0 0 1) and (0 1 1) surface structure en_US
dc.type Article en_US


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