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Meta‐GGA calculation of the electronic structure of group III–V nitrides
Author(s) -
Litimein F.,
Bouhafs B.,
Nouet G.,
Ruterana P.
Publication year - 2006
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.200565338
Subject(s) - wurtzite crystal structure , local density approximation , bulk modulus , plane wave , electronic band structure , density functional theory , condensed matter physics , electronic structure , hybrid functional , band gap , lattice constant , valence (chemistry) , nitride , ground state , chemistry , materials science , physics , atomic physics , computational chemistry , quantum mechanics , nanotechnology , layer (electronics) , diffraction
The ground state electronic structure of wurtzite AlN, GaN, and InN has been calculated using full‐relativistic all‐electron full‐potential linearized‐augmented plane‐wave method. Several DFT exchange‐correlation functionals, including the recently proposed non‐empirical meta‐generalised gradient approximation (Meta‐GGA) have been used. The role played by relativistic effects and meta‐GGA functional on the band structures and the density of states is discussed. We find that the meta‐GGA improves the accuracy of the structural properties as well as the energies of the semicore d states in both GaN and InN. This new functional slightly outperforms the local density approximation (LDA) and the generalized gradient approximation (GGA) overall as to lattice parameters, bulk modulus, and valence band widths. We find also that the meta‐GGA induced modifications of the band structure are significant, but limited to the valence band states, while leaving all other features identical to LDA and GGA calculations. Finally, our results show that GaN and InN present anomalous dependence of the valence band splitting versus pressure. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)