Premium
Study of the Electronic Structure and the Role of Gallium 3d Electrons in Gallium Nitride
Author(s) -
Jhi S.H.,
Ihm J.
Publication year - 1995
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.2221910213
Subject(s) - gallium , pseudopotential , wurtzite crystal structure , gallium nitride , electron , core electron , valence electron , ab initio , atomic physics , materials science , valence (chemistry) , electronic structure , ab initio quantum chemistry methods , condensed matter physics , chemistry , physics , nanotechnology , molecule , quantum mechanics , organic chemistry , layer (electronics) , zinc , metallurgy
Abstract Ab‐initio pseudopotential total energy calculations are performed for gallium nitride in both wurtzite and zincblende structures. The 3d electrons of gallium are treated as valence states and the behavior of the 3d electrons and their influence on higher‐lying valence states are investigated. It is found that the explicit treatment of the gallium 3d electrons as interacting valence states rather than inert core states systematically improves various structural and electronic properties.