eprintid: 1311
rev_number: 8
eprint_status: archive
userid: 6
dir: disk0/00/00/13/11
datestamp: 2012-07-04 08:57:29
lastmod: 2012-07-04 08:57:29
status_changed: 2012-07-04 08:57:29
type: article
metadata_visibility: show
creators_name: Vail, John M
creators_name: Schindel, Daniel
creators_name: Yang, A.
creators_name: Penner, Orion
creators_name: Pandey, Ravi
creators_name: Jiang, Huitian
creators_name: Blanco, Miguel Álvarez
creators_name: Costales, Aurora
creators_name: Qiu, Qing Chun
creators_name: Xu, Y.
creators_id: 
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creators_id: 
creators_id: orion.penner@imtlucca.it
creators_id: 
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title: Effect of dielectric polarization on the properties of charged point defects in insulating crystals: the nitrogen vacancy in AlN
ispublished: pub
subjects: QC
subjects: QD
divisions: EIC
full_text_status: none
keywords: PACS: 77.22.Ej Polarization and depolarization; 61.72.J- Point defects and defect clusters; 71.20.Ps Other inorganic compounds; 78.20.Ci Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity); 77.84.Bw Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.
abstract: Large unit cell calculations of the properties of charged point defects in insulators largely neglect dielectric polarization of the crystal, because the periodically repeated cells are so small. Embedded quantum cluster calculations with shell-model crystals, representing a single defect in a large crystal, are able to represent the polarization more realistically. For such embedded quantum clusters, we evaluate the optical excitation energy for the nitrogen vacancy in charge state (+3): vN3+ in AlN. This is done with and without dielectric polarization of the embedding crystal. A discrepancy of a few per cent is found, when both ground and excited state orbitals are well-localized within the vacancy. We show that the discrepancy rises rapidly as the excited state becomes more diffuse. We conclude that an embedded cluster approach will be required for transitions that involve even somewhat diffuse states. The investigation is based on a new model for AlN that shows promise for quantitative accuracy.
date: 2004
date_type: published
publication: Journal of Physics: Condensed Matter
volume: 16
number: 20
publisher: IOPscience
pagerange: 3371-3378
id_number: 10.1088/0953-8984/16/20/008
refereed: TRUE
issn: 0953-8984
official_url: http://dx.doi.org/10.1088/0953-8984/16/20/008
citation:   Vail, John M and Schindel, Daniel and Yang, A. and Penner, Orion and Pandey, Ravi and Jiang, Huitian and Blanco, Miguel Álvarez and Costales, Aurora and Qiu, Qing Chun and Xu, Y.  Effect of dielectric polarization on the properties of charged point defects in insulating crystals: the nitrogen vacancy in AlN.  Journal of Physics: Condensed Matter, 16 (20).  pp. 3371-3378.  ISSN 0953-8984      (2004)