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Electronic and optical correlation effects in bulk gold: role of spine-orbit coupling

The modified Becke-Johnson exchange potential proposed by Tran and Blaha (TB-mBJ) is useful for accurate calculations of electronic band structures of solids. In this view, we used such potential together with spin–orbit coupling to calculate the electronic and optical correlation effects in bulk go...

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Main Authors: Alluhaybi, H. A., Ghoshal, S. K., Alsobhi, B. O., Wan Shamsuri, W. N.
Format: Article
Published: Elsevier B.V. 2019
Subjects:
QC Physics
Online Access:http://eprints.utm.my/id/eprint/87621/
http://dx.doi.org/10.1016/j.cocom.2018.e00360
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spelling my.utm.876212020-11-30T09:06:22Z http://eprints.utm.my/id/eprint/87621/ Electronic and optical correlation effects in bulk gold: role of spine-orbit coupling Alluhaybi, H. A. Ghoshal, S. K. Alsobhi, B. O. Wan Shamsuri, W. N. QC Physics The modified Becke-Johnson exchange potential proposed by Tran and Blaha (TB-mBJ) is useful for accurate calculations of electronic band structures of solids. In this view, we used such potential together with spin–orbit coupling to calculate the electronic and optical correlation effects in bulk gold (Au) via first principle DFT. Inclusion of the relativistic effects in the simulation were found to play vital role on the optical properties of bulk Au. Furthermore, the imaginary part of the dielectric function of Au disclosed good agreement with the experimental results. Disclosure of good agreement between simulation and experimental results (up to Fermi level) was due to the improvement in the band structure of bulk Au achieved by incorporating spin–orbit coupling. Elsevier B.V. 2019-03 Article PeerReviewed Alluhaybi, H. A. and Ghoshal, S. K. and Alsobhi, B. O. and Wan Shamsuri, W. N. (2019) Electronic and optical correlation effects in bulk gold: role of spine-orbit coupling. Computational Condensed Matter, 18 . E00360-E00360. ISSN 2352-2143 http://dx.doi.org/10.1016/j.cocom.2018.e00360 DOI:10.1016/j.cocom.2018.e00360
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic QC Physics
spellingShingle QC Physics
Alluhaybi, H. A.
Ghoshal, S. K.
Alsobhi, B. O.
Wan Shamsuri, W. N.
Electronic and optical correlation effects in bulk gold: role of spine-orbit coupling
description The modified Becke-Johnson exchange potential proposed by Tran and Blaha (TB-mBJ) is useful for accurate calculations of electronic band structures of solids. In this view, we used such potential together with spin–orbit coupling to calculate the electronic and optical correlation effects in bulk gold (Au) via first principle DFT. Inclusion of the relativistic effects in the simulation were found to play vital role on the optical properties of bulk Au. Furthermore, the imaginary part of the dielectric function of Au disclosed good agreement with the experimental results. Disclosure of good agreement between simulation and experimental results (up to Fermi level) was due to the improvement in the band structure of bulk Au achieved by incorporating spin–orbit coupling.
format Article
author Alluhaybi, H. A.
Ghoshal, S. K.
Alsobhi, B. O.
Wan Shamsuri, W. N.
author_facet Alluhaybi, H. A.
Ghoshal, S. K.
Alsobhi, B. O.
Wan Shamsuri, W. N.
author_sort Alluhaybi, H. A.
title Electronic and optical correlation effects in bulk gold: role of spine-orbit coupling
title_short Electronic and optical correlation effects in bulk gold: role of spine-orbit coupling
title_full Electronic and optical correlation effects in bulk gold: role of spine-orbit coupling
title_fullStr Electronic and optical correlation effects in bulk gold: role of spine-orbit coupling
title_full_unstemmed Electronic and optical correlation effects in bulk gold: role of spine-orbit coupling
title_sort electronic and optical correlation effects in bulk gold: role of spine-orbit coupling
publisher Elsevier B.V.
publishDate 2019
url http://eprints.utm.my/id/eprint/87621/
http://dx.doi.org/10.1016/j.cocom.2018.e00360
_version_ 1685578964150517760
score 13.211869

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