TY  - JOUR
VL  - 16
SP  - 3371
A1  - Vail, John M
A1  - Schindel, Daniel
A1  - Yang, A.
A1  - Penner, Orion
A1  - Pandey, Ravi
A1  - Jiang, Huitian
A1  - Blanco, Miguel Álvarez
A1  - Costales, Aurora
A1  - Qiu, Qing Chun
A1  - Xu, Y.
PB  - IOPscience
JF  - Journal of Physics: Condensed Matter
IS  - 20
Y1  - 2004///
EP  - 3378
ID  - eprints1311
N2  - 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.
SN  - 0953-8984
UR  - http://dx.doi.org/10.1088/0953-8984/16/20/008
AV  - none
TI  - Effect of dielectric polarization on the properties of charged point defects in insulating crystals: the nitrogen vacancy in AlN
KW  - 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
KW  -  complex dielectric constant
KW  -  absorption
KW  -  reflection and transmission coefficients
KW  -  emissivity); 77.84.Bw Elements
KW  -  oxides
KW  -  nitrides
KW  -  borides
KW  -  carbides
KW  -  chalcogenides
KW  -  etc.
ER  -