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Thermodynamic stability of neutral Xe defects in diamond
journal contribution
posted on 2010-08-01, 00:00 authored by Daniel DrummDaniel Drumm, M C Per, S P Russo, L C L HollenbergOptically active defect centers in diamond are of considerable interest, and ab initio calculations have provided valuable insight into the physics of these systems. Candidate structures for the Xe center in diamond, for which little structural information is known, are modeled using density functional theory. The relative thermodynamic stabilities were calculated for two likely structural arrangements. The split-vacancy structure is found to be the most stable for all temperatures up to 1500 K. A vibrational analysis was also carried out, predicting Raman- and IR-active modes which may aid in distinguishing between center structures. © 2010 The American Physical Society.
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Journal
Physical Review B - Condensed Matter and Materials PhysicsVolume
82Issue
5Article number
054102Pagination
1 - 6Publisher
American Physical SocietyLocation
College Park, Md.Publisher DOI
ISSN
1098-0121eISSN
1550-235XPublication classification
C1.1 Refereed article in a scholarly journalUsage metrics
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