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Ga self‐interstitials in GaN investigated by ab‐initio calculations of the electronic g ‐tensor
Author(s) -
Gerstmann U.,
Seitsonen A. P.,
Mauri F.
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200778712
Subject(s) - hyperfine structure , wurtzite crystal structure , ab initio , electron paramagnetic resonance , isotropy , ab initio quantum chemistry methods , lattice (music) , condensed matter physics , materials science , total energy , molecular physics , chemistry , crystallography , atomic physics , physics , nuclear magnetic resonance , quantum mechanics , molecule , acoustics , psychology , organic chemistry , hexagonal crystal system , displacement (psychology) , psychotherapist
Abstract In GaN, an exceptionally important role is played by Ga‐interstitials being mobile at room temperature. Despite rather large formation energy, they have been observed in irradiated wurtzite‐GaN: at least two similar, but clearly distict ODEPR‐signals L5 and L6/L6* have been identified (via exceptionally large, nearly isotropic hyperfine splittings of about 4 GHz) as interstitial $ {\rm Ga}^{2+}_{\rm i} $ in two diffent lattice configurations. However, judging from experimental data and total energy calculations alone, the exact microscopic configuration remains unclear. In this theoretical work, the situation is elucidated by ab‐initio calculating the complete set of EPR parameters, hyperfine splittings as well as g ‐tensors, for the stable structural configurations of the Ga‐interstitial using a gauge‐including projector augmented plane wave (GI‐PAW) approach. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)