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Electronic structure of the phosphorus-vacancy complex in silicon: A resonant-bond model
KTH, Superseded Departments, Physics.
2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 70, no 11, 115204- p.Article in journal (Refereed) Published
Abstract [en]

Using first-principles calculations, the electronic structure of the phosphorus-vacancy pair in silicon has been studied. Detailed analysis of the atomic displacement fields associated with the atomic structure optimization after the defect formation indicates a strong dependence of the character and magnitude of relaxation both on the supercell size and the E-center charge state. Our simulation results strongly suggest that the E-center structure is of the resonant-bond type with a strong localization of an electron pair at the phosphorus atom. The energy level splitting for shared electrons in a vacancy due to the appearance of the resonance distortion is discussed, as well as the nature of and the reasons for the level occupation.

Place, publisher, year, edition, pages
2004. Vol. 70, no 11, 115204- p.
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Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-40928DOI: 10.1103/PhysRevB.70.115204ISI: 000224209500037Scopus ID: 2-s2.0-19744382041OAI: oai:DiVA.org:kth-40928DiVA: diva2:443243
Note
QC 20110923Available from: 2011-09-23 Created: 2011-09-23 Last updated: 2017-12-08Bibliographically approved

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