Band gap bowing and electron localization of (GaxIn1-x)N Page: 1 of 12
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Band gap bowing and electron localization of GazJni__N
Byounghak Lee* and Lin-Wang Wang
Computational Research Division, Lawrence Berkeley
National Laboratory, Berkeley, California 94 720
The band gap bowing and the electron localization of Ga IniN are calculated using both local
density approximation and screened-exchange local density functional (sX-LDA) method. The
calculated sX-LDA band gaps are in much better agreement with the experimentally observed
values with errors of -0.26 and 0.09 eV for bulk GaN and InN, respectively, compared with the
local density approximation (LDA) estimations, whose band gap errors are 1.33 and 0.81 eV,
correspondingly. In contrast to the gap itself, the band gap bowing parameter is found to be very
similar in sX-LDA and LDA. We identify the localization of hole states in Ga IniN alloys along
In-N-In chain. The predicted localization is stronger in sX-LDA.
PACS numbers: 71.15.Mb, 71.20.-b, 71.23.-k, 71.23.An, 71.55.Eq
*Electronic address: bhlee@lbl. gov
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Lee, Byounghak & Wang, Lin-Wang. Band gap bowing and electron localization of (GaxIn1-x)N, article, May 9, 2006; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc888491/m1/1/: accessed February 23, 2019), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.