Journal
PHYSICA B-CONDENSED MATTER
Volume 370, Issue 1-4, Pages 52-60Publisher
ELSEVIER
DOI: 10.1016/j.physb.2005.08.044
Keywords
semiconductors; III-V compounds; III-nitrides; bandgap; WIEN2k; FPLAPW
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The band structure of both phases, zinc-blende and wurtzite, of aluminum nitride, indium nitride and gallium nitride has been studied using computational methods. The study has been done using first principle full-potential linearized augmented plane wave (FP-LAPW) method, within the framework of density functional theory (DFT). For the exchange correlation potential, generalized gradient approximation (GGA) and an alternative form of GGA proposed by Engel and Vosko (GGA-EV) have been used. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show a significant improvement over other theoretical work and are closer to the experimental data. (c) 2005 Elsevier B.V. All rights reserved.
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