Characterization of the nitrogen split interstitial defect in wurtzite aluminum nitride using density functional theory

We carried out Heyd-Scuseria-Ernzerhof hybrid density functional theory plane wave supercell calculations in wurtzite aluminum nitride in order to characterize the geometry, formation energies, transition levels, and hyperfine tensors of the nitrogen split interstitial defect. The calculated hyperfi...

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Bibliographic Details
Published in:Journal of applied physics 2014-09, Vol.116 (11), p.113702
Main Authors: Szállás, A., Szász, K., Trinh, X. T., Son, N. T., Janzén, E., Gali, A.
Format: Article
Language:English
Subjects:
ALUMINIUM COMPOUNDS
Aluminum
Aluminum nitride
Applied physics
COMPUTERIZED SIMULATION
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL DEFECTS
Defects
DENSITY FUNCTIONAL METHOD
Density functional theory
Electron paramagnetic resonance
ELECTRON SPIN RESONANCE
FORMATION HEAT
Free energy
Heat of formation
HYBRID SYSTEMS
INTERSTITIALS
Mathematical analysis
NITROGEN ADDITIONS
Plane waves
POINT DEFECTS
Tensors
WAVE PROPAGATION
Wurtzite
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Summary:We carried out Heyd-Scuseria-Ernzerhof hybrid density functional theory plane wave supercell calculations in wurtzite aluminum nitride in order to characterize the geometry, formation energies, transition levels, and hyperfine tensors of the nitrogen split interstitial defect. The calculated hyperfine tensors may provide useful fingerprint of this defect for electron paramagnetic resonance measurement.
ISSN:0021-8979
1089-7550
1089-7550
DOI:10.1063/1.4895843