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Electronic Structure of zinc-blende AlxGa1-xN; Screened-ExchangeStudy

Journal Article · · Physical Review B
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We present a first principle investigation of the electronicstructure and the band gap bowing parameter of zinc-blende \AlGaN usingboth local density approximation and screened-exchange density functionalmethod. The calculated sX-LDA band gaps for GaN and AlN are 95 percentand 90 percent of the experimentally observed values, respectively, whileLDA under estimates the gaps to 62 percent and 70 percent. In contrast tothe gap itself, the band gap bowing parameter is found to be very similarin sX-LDA and LDA. Because of the difference in the conduction bandstructure, the direct to indirect band gap crossover is predicted tooccur at different Al concentration.

Research Organization:
Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US)
Sponsoring Organization:
USDOE Director. Office of Science. Advanced ScientificComputing Research
DOE Contract Number:
AC02-05CH11231
OSTI ID:
919933
Report Number(s):
LBNL--59272; BnR: KJ0101030
Journal Information:
Physical Review B, Journal Name: Physical Review B Vol. 73; ISSN PRBMDO; ISSN 0163-1829
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
APPROXIMATIONS
BOWING
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
density functional screened-exchange nitride