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Please use this identifier to cite or link to this item: http://dspace.mediu.edu.my:8181/xmlui/handle/123456789/2811
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dc.creatorOrellana W.-
dc.creatorChacham H.-
dc.date1999-
dc.date.accessioned2013-05-29T23:37:26Z-
dc.date.available2013-05-29T23:37:26Z-
dc.date.issued2013-05-30-
dc.identifierhttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97331999000400040-
dc.identifierhttp://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=1999&volume=29&issue=4&spage=801-
dc.identifier.urihttp://koha.mediu.edu.my:8181/jspui/handle/123456789/2811-
dc.descriptionWe use first-principles calculations to investigate the electronic structure, atomic geometries and formation energies of point vacancies (V B , V N ), antisites (B N , N B ) and interstitials (Bi , Ni ) in cubic boron nitride (c-BN). We find that nitrogen and boron vacancies exhibit the lowest formation energies in nonstoichiometric c-BN for p-type and n-type conditions, respectively, showing intrinsic donor(V B ) and acceptor (V N ) characters. The equilibrium geometries show large outward breathing relaxations for both vacancies and for B N , with slight Jahn-Teller distortions from Td symmetry. For N B we nd an off-center distortion inducing a negative-U behavior in this center. For both interstitial centers we find stable confi- gurations in which an atomic pair occupies a nitrogen site in the lattice, N-N for Ni and N-B for Bi . These systems are stable for the different charge states investigated.-
dc.publisherSociedade Brasileira de Física-
dc.sourceBrazilian Journal of Physics-
dc.titleAtomic geometry and energetics of native defects in cubic boron nitride-
Appears in Collections:Physics and Astronomy

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