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A comprehensive DFT study of zinc oxide in different phases

Ul Haq, Bakhtiar and A., Afaq and Ahmed, Rashidah and S., Naseem (2012) A comprehensive DFT study of zinc oxide in different phases. International Journal of Modern Physics C, 23 (6). ISSN 0129-1831(Print); 1793-6586 (Electronic)

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Official URL: https://www.worldscientific.com/doi/abs/10.1142/S0...


A density functional study for structural and electronic properties of Zinc Oxide (ZnO), in wurtzite, rock salt and zinc-blende phases has been performed using full potential-linearized augmented plane wave/linearized augmented plane wave plus local ideal orbital (FP-LAPW/L(APW+lo) approach as realized in WIEN2k code. To approximate exchange correlation energy and corresponding potential, a special GGA parameterized by Wu–Cohen has been implemented. Our results of lattice constants, bulk moduli as well as for internal parameter with GGA-WC are found to be more reliable. This study reveals that value of internal parameter decreases with increasing volume whereas computed electronic band structure confirms the direct band gap behavior of ZnO in B4 and B3 phases while indirect band gap behavior in B1 phase. Moreover, two fold degeneracy at the maxima of valence band for B4 and B1 phases whereas three fold for B3 is observed. A detailed comparison with experimental and other first principles studies is also made.

Item Type:Article
Uncontrolled Keywords:generalized gradient approximation, semiconductor, selectronic structure
Subjects:Q Science > QC Physics
ID Code:32741
Deposited By: Fazli Masari
Deposited On:28 Jun 2013 08:48
Last Modified:31 Oct 2018 12:33

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