Skip to content
Home
About Us
Resources
Profiles Metrics
Authors Directory
Institutions Directory
Top Authors
Top Institutions
Top Sponsors
AI Digest
Contact Us
Menu
Home
About Us
Resources
Profiles Metrics
Authors Directory
Institutions Directory
Top Authors
Top Institutions
Top Sponsors
AI Digest
Contact Us
Home
About Us
Resources
Profiles Metrics
Authors Directory
Institutions Directory
Top Authors
Top Institutions
Top Sponsors
AI Digest
Contact Us
Menu
Home
About Us
Resources
Profiles Metrics
Authors Directory
Institutions Directory
Top Authors
Top Institutions
Top Sponsors
AI Digest
Contact Us
Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
engineering
A first-principles comparative study of exchange and correlation potentials for ZnO
Materials Science in Semiconductor Processing, Volume 16, No. 4, Year 2013
Notification
URL copied to clipboard!
Description
Selection of a proper exchange and correlation potential for efficient treatment of excited-state properties such as the electronic band structure is required in density functional theory (DFT). We propose a simple and efficient Engel-Vosko generalized gradient approximation (GGA-EV) for calculating the electronic and optical properties of different phases of ZnO, namely, wurtzite, rock salt, zincblende and the CsCl-type structure. To validate our approach, we compare the results to those obtained using the local density approximation (LDA-PW91) and the parameterized generalized gradient approximation of Perdew et al. (GGA-PBE). We calculated the band structure, density of states, crystal field splitting energy, dielectric function, reflectivity, and absorption coefficient. GGA-EV yielded a wider valence band and narrower d-band in comparison to LDA-PW91 and GGA-PBE. Moreover, GGA-EV resulted in greater separation between Zn d and O p states, which reduced pd repulsion and consequently improved the energy band gap. © 2012 Elsevier Ltd. All rights reserved.
Authors & Co-Authors
Bakhtiar, Ul Haq
Malaysia, Johor Bahru
Universiti Teknologi Malaysia
Ahmed, Rashid Salman
Malaysia, Johor Bahru
Universiti Teknologi Malaysia
Khenata, Rabah
Algeria, Mascara
Université Mustapha Stambouli de Mascara
Saudi Arabia, Riyadh
King Saud University
Ahmed, Maqsood
Pakistan, Lahore
University of the Punjab
Hussain, Rafaqat
Malaysia, Johor Bahru
Universiti Teknologi Malaysia
Statistics
Citations: 40
Authors: 5
Affiliations: 4
Identifiers
Doi:
10.1016/j.mssp.2012.11.012
ISSN:
13698001