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Electronic Structure and X‐Ray Photoelectron Spectroscopy of Wurtzite Ga x Al 1‐x N Solid Alloy
Author(s) -
Kityk I. V.,
Malachowski M. J.
Publication year - 2001
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/1521-4079(200102)36:2<183::aid-crat183>3.0.co;2-d
Subject(s) - wurtzite crystal structure , linear combination of atomic orbitals , electronic band structure , electronic structure , chemistry , x ray photoelectron spectroscopy , alloy , density of states , atomic orbital , wave function , spectroscopy , atomic physics , condensed matter physics , materials science , crystallography , computational chemistry , electron , physics , nuclear magnetic resonance , quantum mechanics , organic chemistry , hexagonal crystal system
Band energy structure of Ga x Al 1‐x N solid alloy (x=0.15; 0.65) is calculated. All one‐electron methods of band energy calculations (self‐consistent norm‐conserving pseudo‐potential (NCPP), linear muffin tin orbital method (LMTO) and linear combination atomic orbital (LCAO)) methods give considerable disagreement with the experimental data. We demonstrate that better agreement with experiment is achieved when the NCPP wavefunctions are orthogonalised to the core‐like states. Simultaneously additional geometry optimization improve the agreement with the optical data. We have carried out theoretical and experimental investigation of the band density of states for two representatives of the investigated wurtzite Ga x Al 1‐x N solid alloys (with x=0.15 and 0.65).