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Structural, elastic, thermal, electronic and optical properties of Ag₂O under pressure

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Main Authors: Haleem Ud Din, Ali Hussain, Reshak, Prof. Dr.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier 2014
Subjects:
Structural
Elastic
Thermal
Electronic
Optical properties
Under-pressure
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/32920
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spelling my.unimap-329202014-03-20T08:08:35Z Structural, elastic, thermal, electronic and optical properties of Ag₂O under pressure Haleem Ud Din Ali Hussain, Reshak, Prof. Dr. maalidph@yahoo.co.uk Structural Elastic Thermal Electronic Optical properties Under-pressure Link to publisher's homepage at http://www.elsevier.com In present paper, the structural, elastic, thermal, electronic, optical properties at ambient and high-pressure study of Ag₂O are performed using the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of Density functional theory (DFT) as implemented in Wien2k Code. We have used the local density approximation (LDA), Generalized Gradient approximation (GGA) and Engel–Vosko generalized gradient approximation (EV–GGA) for calculating structural properties at 0.0–20.0 GPa pressure. The lattice constant obtained at 0.0 GPa using GGA method, is in good agreement with available experimental results. Decrease in lattice constant is observed with increase in pressure from 0.0 to 20.0 GPa. The electronic, optical and band structure calculations are also carried out using modified Becke–Johnson exchange correlation potential plus generalized gradient approximation (mBJ–GGA). At zero pressure, the calculated band gap using mBJ potential is found to be narrow, direct and comparatively better than calculated through LDA, GGA and EV–GGA. Also, the band gap increases with increase in pressure from 0.0 to 20.0 GPa. From elastic calculations, it is noted that Ag₂O is elastically stable and have ductile nature. Moreover, it is revealed that Ag₂O is suitable for optoelectronic devices. 2014-03-20T08:08:35Z 2014-03-20T08:08:35Z 2014-02 Article Computational Materials Science, vol.83, 2014, pages 474–480 0927-0256 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32920 http://www.sciencedirect.com/science/article/pii/S0927025613006939 http://dx.doi.org/10.1016/j.commatsci.2013.11.021 en Elsevier
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 Structural
Elastic
Thermal
Electronic
Optical properties
Under-pressure
spellingShingle Structural
Elastic
Thermal
Electronic
Optical properties
Under-pressure
Haleem Ud Din
Ali Hussain, Reshak, Prof. Dr.
Structural, elastic, thermal, electronic and optical properties of Ag₂O under pressure
description Link to publisher's homepage at http://www.elsevier.com
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Haleem Ud Din
Ali Hussain, Reshak, Prof. Dr.
format Article
author Haleem Ud Din
Ali Hussain, Reshak, Prof. Dr.
author_sort Haleem Ud Din
title Structural, elastic, thermal, electronic and optical properties of Ag₂O under pressure
title_short Structural, elastic, thermal, electronic and optical properties of Ag₂O under pressure
title_full Structural, elastic, thermal, electronic and optical properties of Ag₂O under pressure
title_fullStr Structural, elastic, thermal, electronic and optical properties of Ag₂O under pressure
title_full_unstemmed Structural, elastic, thermal, electronic and optical properties of Ag₂O under pressure
title_sort structural, elastic, thermal, electronic and optical properties of ag₂o under pressure
publisher Elsevier
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/32920
_version_ 1643797029319606272
score 13.222552

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