Ab‐initio investigation of structural, electronic and optical properties for three phases of ZnO compound

Charifi, Z.; Baaziz, H.; Reshak, A.H.

doi:10.1002/pssb.200642471

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Ab‐initio investigation of structural, electronic and optical properties for three phases of ZnO compound

Shared by NobleBlocks on Apr 26, 2007 • 12:00 AM UTC

Authors:

Z. Charifi

H. Baaziz

A.H. Reshak

Abstract

Abstract The complex density‐functional theory (DFT) calculations of structural, electronic and optical properties for the three phases: wurtzite (B4), zincblende (B3) and rocksalt (B1) of ZnO compound have been reported using the full‐potential linearized‐augmented plane‐wave (FP‐LAPW) method as im...

Subject

Wurtzite crystal structure

WIEN2k

Band gap

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