Atomic geometry and energetics of native defects in cubic boron nitride

Please use this identifier to cite or link to this item: http://dspace.mediu.edu.my:8181/xmlui/handle/123456789/2811

Title:	Atomic geometry and energetics of native defects in cubic boron nitride
Issue Date:	30-May-2013
Publisher:	Sociedade Brasileira de Física
Description:	We 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.
URI:	http://koha.mediu.edu.my:8181/jspui/handle/123456789/2811
Other Identifiers:	http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97331999000400040 http://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=1999&volume=29&issue=4&spage=801
Appears in Collections:	Physics and Astronomy

Files in This Item:

There are no files associated with this item.

DSpace JSPUI