Band gap bowing and electron localization of (GaxIn1-x)N

Journal Article · Tue May 09 00:00:00 EDT 2006 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.2364450· OSTI ID:901232

Lee, Byounghak; Wang, Lin-Wang

The band gap bowing and the electron localization ofGaxIn1-xN are calculated using both the local density approximation (LDA)and screened-exchange local density functional (sX-LDA) methods. Thecalculated sX-LDA band gaps are in good agreement with the experimentallyobserved values, with errors of -0.26 and 0.09 eV for bulk GaN and InN,respectively. The LDA band gap errors are 1.33 and 0.81 eV for GaN andInN, in order. In contrast to the gap itself, the band gap bowingparameter is found to be very similar in sX-LDA and LDA. We identify thelocalization of hole states in GaxIn1-xN alloys along In-N-In chains. Thepredicted localizationis stronger in sX-LDA.

• Research Organization: Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US)
• Sponsoring Organization: USDOE Director. Office of Science. Office of AdvancedScientific Computing Research
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 901232
• Report Number(s): LBNL--60820; BnR: KJ0101030
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 9 Vol. 100; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALLOYS
APPROXIMATIONS
ELECTRONS
FUNCTIONALS
III-nitride band gap bowing hole localization screened-exchangedensity functional method