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 2013-05-14T06:18:37Z
dc.date.available 2013-05-14T06:18:37Z
dc.date.issued 2013-05-14
dc.identifier.uri http://repository.enu.kz/jspui/handle/data/7861
dc.description enu.kz ru_RU
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 ru_RU
dc.language.iso en ru_RU
dc.subject MgF 2 crystal ru_RU
dc.subject Ab initio calculations ru_RU
dc.subject Surfaces ru_RU
dc.subject Atomic and electronic structure ru_RU
dc.subject Surface relaxation ru_RU
dc.subject Effective charges ru_RU
dc.subject Optical band gap ru_RU
dc.title Ab initio calculations of MgF 2 (0 0 1) and (0 1 1) surface structure ru_RU
dc.type Article ru_RU

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