Cover Image

Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study

Link to publisher's homepage at http://www.elsevier.com/

Saved in:
Bibliographic Details
Main Authors: Ali Hussain, Reshak, Prof. Dr., Saleem Ayaz, Khan
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier Limited 2014
Subjects:
Electronic structure
Optical properties
Semiconductors
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/35658
Tags: Add Tag
No Tags, Be the first to tag this record!
id my.unimap-35658
record_format dspace
spelling my.unimap-356582014-06-18T01:23:45Z Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study Ali Hussain, Reshak, Prof. Dr. Saleem Ayaz, Khan maalidph@yahoo.co.uk sayaz_usb@yahoo.com Electronic structure Optical properties Semiconductors Link to publisher's homepage at http://www.elsevier.com/ A density functional theory (DFT) based on full potential linear augmented plane wave (FPLAPW) was used for calculating the electronic structure, charge density and optical properties of CdGa2X4 (X = S, Se) compounds. Local density approximation (LDA), generalized gradient approximation (GGA), Engle Vasko generalized gradient approximation (EVGGA) and recently modified Becke-Johnson (mBJ) were applied to calculate the band structure, total and partial density of states. The investigation of band structures and density of states of CdGa2X4 (X = S, Se) elucidate that mBJ potential show close agreement to the experimental results. The mBJ potential was selected for further explanation of optical properties of CdGa 2X4 (X = S, Se). The study of electronic charge density contours shows that change in the bond lengths and bond nature affect the band gap of the compounds. The two non-zero dielectric tensor components and its derivatives show considerable anisotropy between the perpendicular and parallel components. The present work provide accurate information about the combination (hybridization) of orbital, formation of bands and dispersion of non-zero tensor components of CdGa2X4 (X = S, Se). 2014-06-18T01:23:45Z 2014-06-18T01:23:45Z 2013 Article Materials Research Bulletin, vol.48(11), 2013, pages 4555-4564 0025-5408 http://www.sciencedirect.com/science/article/pii/S0025540813006442 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35658 10.1016/j.materresbull.2013.07.056 en Elsevier Limited
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Electronic structure
Optical properties
Semiconductors
spellingShingle Electronic structure
Optical properties
Semiconductors
Ali Hussain, Reshak, Prof. Dr.
Saleem Ayaz, Khan
Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study
description Link to publisher's homepage at http://www.elsevier.com/
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Ali Hussain, Reshak, Prof. Dr.
Saleem Ayaz, Khan
format Article
author Ali Hussain, Reshak, Prof. Dr.
Saleem Ayaz, Khan
author_sort Ali Hussain, Reshak, Prof. Dr.
title Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study
title_short Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study
title_full Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study
title_fullStr Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study
title_full_unstemmed Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study
title_sort density of electronic states and dispersion of optical functions of defect chalcopyrite cdga2x4 (x = s, se): dft study
publisher Elsevier Limited
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/35658
_version_ 1643797794360655872
score 13.222552

Similar Items