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

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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.

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Lee, Byounghak & Wang, Lin-Wang January 3, 2006.

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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.

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  • Journal Name: Physical Review B; Journal Volume: 73; Related Information: Journal Publication Date: 04/2006

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  • Report No.: LBNL--59272
  • Grant Number: DE-AC02-05CH11231
  • DOI: 10.1103/PhysRevB.73.153309 | External Link
  • Office of Scientific & Technical Information Report Number: 919933
  • Archival Resource Key: ark:/67531/metadc894458

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  • January 3, 2006

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  • Sept. 27, 2016, 1:39 a.m.

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  • Sept. 29, 2016, 8:23 p.m.

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Lee, Byounghak & Wang, Lin-Wang. Electronic Structure of zinc-blende AlxGa1-xN; Screened-ExchangeStudy, article, January 3, 2006; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc894458/: accessed August 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.