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Electronic structure of the nitrogen-vacancy center in diamond from first-principles theory
Tyndall National Institute, University College Cork.
2008 (Engelska)Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, nr 16Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The nitrogen-vacancy (NV) center is a paramagnetic defect in diamond with applications as a qubit. Here, we investigate its electronic structure by using ab initio density functional theory for five different NV center models of two different cluster sizes. We describe the symmetry and energetics of the low-lying states and compare the optical frequencies obtained to experimental results. We compute the major transition of the negatively charged NV centers to within 25-100 meV accuracy and find that it is energetically favorable for substitutional nitrogens to donate an electron to NV0. The excited state of the major transition and the NV0 state with a neutral donor nitrogen are found to be close in energy

Ort, förlag, år, upplaga, sidor
2008. Vol. 77, nr 16
Identifikatorer
URN: urn:nbn:se:ltu:diva-15167DOI: 10.1103/PhysRevB.77.165201Lokalt ID: ea736173-49b0-41ba-9b45-7fd82cc7dfdcOAI: oai:DiVA.org:ltu-15167DiVA, id: diva2:988140
Anmärkning
Upprättat; 2008; Bibliografisk uppgift: Article number 165201; 20130301 (andbra)Tillgänglig från: 2016-09-29 Skapad: 2016-09-29 Senast uppdaterad: 2017-11-24Bibliografiskt granskad

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