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DFT calculation of the electronic and optical properties of Ag 2PdO2 from X-ray and neutron crystallographic data

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Bibliographic Details
Main Authors: Zeyad A., Alahmed, Ali Hussain, Reshak, Prof. Dr.
Other Authors: zalahmed@ksu.edu.sa
Format: Article
Language:English
Published: Elsevier B.V. 2014
Subjects:
Ag2PdO
Electronic structure
Optical properties
Semiconductors
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/32603
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spelling my.unimap-326032014-03-11T08:13:10Z DFT calculation of the electronic and optical properties of Ag 2PdO2 from X-ray and neutron crystallographic data Zeyad A., Alahmed Ali Hussain, Reshak, Prof. Dr. zalahmed@ksu.edu.sa maalidph@yahoo.co.uk Ag2PdO Electronic structure Optical properties Semiconductors Link to publisher's homepage at http://www.elsevier.com/ Electronic and optical properties of ternary silver palladium oxide (Ag2PdO2) are investigated using density functional theory. Two different possible approximations for the exchange correlation potentials were employed. The X-ray and neutron crystallographic data were optimized by minimization of the forces (1 mRy/a.u.) acting on the atoms. The electronic structure, electron space charge density, chemical bonding and optical dielectric were determined from the relaxed geometry seeking deep insight understanding of this material. Our calculated energy band gap (0.15 eV) shows a good agreement with the experimental value (0.18 eV). 2014-03-11T08:13:10Z 2014-03-11T08:13:10Z 2013 Article Solid State Sciences, vol. 22, 2013, pages 50-55 1293-2558 http://www.sciencedirect.com/science/article/pii/S1293255813001611 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32603 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 Ag2PdO
Electronic structure
Optical properties
Semiconductors
spellingShingle Ag2PdO
Electronic structure
Optical properties
Semiconductors
Zeyad A., Alahmed
Ali Hussain, Reshak, Prof. Dr.
DFT calculation of the electronic and optical properties of Ag 2PdO2 from X-ray and neutron crystallographic data
description Link to publisher's homepage at http://www.elsevier.com/
author2 zalahmed@ksu.edu.sa
author_facet zalahmed@ksu.edu.sa
Zeyad A., Alahmed
Ali Hussain, Reshak, Prof. Dr.
format Article
author Zeyad A., Alahmed
Ali Hussain, Reshak, Prof. Dr.
author_sort Zeyad A., Alahmed
title DFT calculation of the electronic and optical properties of Ag 2PdO2 from X-ray and neutron crystallographic data
title_short DFT calculation of the electronic and optical properties of Ag 2PdO2 from X-ray and neutron crystallographic data
title_full DFT calculation of the electronic and optical properties of Ag 2PdO2 from X-ray and neutron crystallographic data
title_fullStr DFT calculation of the electronic and optical properties of Ag 2PdO2 from X-ray and neutron crystallographic data
title_full_unstemmed DFT calculation of the electronic and optical properties of Ag 2PdO2 from X-ray and neutron crystallographic data
title_sort dft calculation of the electronic and optical properties of ag 2pdo2 from x-ray and neutron crystallographic data
publisher Elsevier B.V.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/32603
_version_ 1643796930744025088
score 13.222552

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