| dc.creator |
Orellana W. |
|
| dc.creator |
Chacham H. |
|
| dc.date |
1999 |
|
| dc.date.accessioned |
2013-05-29T23:37:26Z |
|
| dc.date.available |
2013-05-29T23:37:26Z |
|
| dc.date.issued |
2013-05-30 |
|
| dc.identifier |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97331999000400040 |
|
| dc.identifier |
http://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=1999&volume=29&issue=4&spage=801 |
|
| dc.identifier.uri |
http://koha.mediu.edu.my:8181/jspui/handle/123456789/2811 |
|
| dc.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. |
|
| dc.publisher |
Sociedade Brasileira de Física |
|
| dc.source |
Brazilian Journal of Physics |
|
| dc.title |
Atomic geometry and energetics of native defects in cubic boron nitride |
|