Cover Image

Effect of cation substitution on electronic band structure of ZnGeAs 2 pnictides: A mBJLDA approach

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

Saved in:
Bibliographic Details
Main Authors: Saini, Hardev S., Singh, Mukhtiyar P., Ali Hussain, Reshak, Prof. Dr., Kashyap, Manish K.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier B.V. 2014
Subjects:
Band structure
Chalcopyrite
DFT
FPLAPW method
mBJ
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/31548
Tags: Add Tag
No Tags, Be the first to tag this record!
id my.unimap-31548
record_format dspace
spelling my.unimap-315482014-06-11T10:47:32Z Effect of cation substitution on electronic band structure of ZnGeAs 2 pnictides: A mBJLDA approach Saini, Hardev S. Singh, Mukhtiyar P. Ali Hussain, Reshak, Prof. Dr. Kashyap, Manish K. maalidph@yahoo.co.uk mkumar@kuk.ac.in Band structure Chalcopyrite DFT FPLAPW method mBJ Link to publisher's homepage at http://www.elsevier.com/ The electronic properties of ABAs 2 (A = Zn, Cd; B = Ge, Sn) compounds have been investigated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method with an aim to study the effect of changing local environment by substituting cation(s) with corresponding next group element in reference compound (ZnGeAs 2) on these properties. The exchange and correlation (XC) effects are taken into account by an orbital independent modified Becke-Johnson (mBJ) potential as coupled with Local Density Approximation (LDA) for these calculations. We predict a direct band gap in all these compounds and observe that the band gap decreases with the change of either one or both cations. The calculated band gaps are in better agreement with corresponding experimental ones as compared to other calculations. The electronic band structure is analyzed in terms of contributions from various electrons and the covalency of two bonds, ZnAs and GeAs has been discussed with respect to substitutions. 2014-01-28T04:02:02Z 2014-01-28T04:02:02Z 2012-03 Article Journal of Alloys and Compounds, vol. 518, 2012, pages 74-79 0925-8388 http://link.springer.com/article/10.1007%2Fs10043-012-0003-0 http://dspace.unimap.edu.my:80/dspace/handle/123456789/31548 en Elsevier B.V.
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 Band structure
Chalcopyrite
DFT
FPLAPW method
mBJ
spellingShingle Band structure
Chalcopyrite
DFT
FPLAPW method
mBJ
Saini, Hardev S.
Singh, Mukhtiyar P.
Ali Hussain, Reshak, Prof. Dr.
Kashyap, Manish K.
Effect of cation substitution on electronic band structure of ZnGeAs 2 pnictides: A mBJLDA approach
description Link to publisher's homepage at http://www.elsevier.com/
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Saini, Hardev S.
Singh, Mukhtiyar P.
Ali Hussain, Reshak, Prof. Dr.
Kashyap, Manish K.
format Article
author Saini, Hardev S.
Singh, Mukhtiyar P.
Ali Hussain, Reshak, Prof. Dr.
Kashyap, Manish K.
author_sort Saini, Hardev S.
title Effect of cation substitution on electronic band structure of ZnGeAs 2 pnictides: A mBJLDA approach
title_short Effect of cation substitution on electronic band structure of ZnGeAs 2 pnictides: A mBJLDA approach
title_full Effect of cation substitution on electronic band structure of ZnGeAs 2 pnictides: A mBJLDA approach
title_fullStr Effect of cation substitution on electronic band structure of ZnGeAs 2 pnictides: A mBJLDA approach
title_full_unstemmed Effect of cation substitution on electronic band structure of ZnGeAs 2 pnictides: A mBJLDA approach
title_sort effect of cation substitution on electronic band structure of zngeas 2 pnictides: a mbjlda approach
publisher Elsevier B.V.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/31548
_version_ 1643796587878547456
score 13.222552

Similar Items