Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/74594
Type: Artigo de periódico
Title: Statistical model applied to A(x)B(y)C(1-x-y)D quaternary alloys: Bond lengths and energy gaps of AlxGayIn1-x-yX (X=As, P, or N) systems
Author: Marques, M
Teles, LK
Ferreira, LG
Scolfaro, LMR
Furthmuller, J
Bechstedt, F
Abstract: We extend the generalized quasichemical approach (GQCA) to describe the A(x)B(y)C(1-x-y)D quaternary alloys in the zinc-blende structure. Combining this model with ab initio ultrasoft pseudopotential calculations within density functional theory, the structural and electronic properties of AlxGayIn1-x-yX (X=As, P, or N) quaternary alloys are obtained, taking into account the disorder and composition effects. Results for the bond lengths show that the variation with the compositions is approximately linear and also does not deviate very much from the value of the corresponding binary compounds. The maximum variation observed amounts to 3.6% for the In-N bond length. For the variation of band gap, we obtain a bowing parameter b=0.26 eV for the (Ga0.47In0.53As)(z)(Al0.48In0.52As)(1-z) quaternary alloy lattice matched to InP, in very good agreement with experimental data. In the case of AlGaInN, we compare our results for the band gap to data for the wurtzite phase. We also obtained a good agreement despite all evidences for cluster formation in this alloy. Finally, a bowing parameter of 0.22 eV is obtained for zinc-blende AlGaInN lattice matched with GaN.
Country: EUA
Editor: Amer Physical Soc
Rights: aberto
Identifier DOI: 10.1103/PhysRevB.73.235205
Date Issue: 2006
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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