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First-principles study on the doping effects of La on the structural, electronic and optical properties of MgO

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Main Authors: Mohamad Fariz, Mohamad Taib, Mohd Hazrie, Samat, S. Z. N., Demon, Nur Hafiz, Hussin, Oskar Hasdinor, Hassan, Muhd Zu Azhan, Yahya, Ab Malik Marwan, Ali
Other Authors: mfariz@uitm.edu.my
Format: Article
Language:English
Published: Universiti Malaysia Perlis (UniMAP) 2021
Subjects:
First-principles
Density functional theory
MgO
La Doping
Impurity
Online Access:http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69764
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spelling my.unimap-697642021-02-18T07:23:47Z First-principles study on the doping effects of La on the structural, electronic and optical properties of MgO Mohamad Fariz, Mohamad Taib Mohd Hazrie, Samat S. Z. N., Demon Nur Hafiz, Hussin Oskar Hasdinor, Hassan Muhd Zu Azhan, Yahya Ab Malik Marwan, Ali mfariz@uitm.edu.my First-principles Density functional theory MgO La Doping Impurity Link to publisher's homepage at http://ijneam.unimap.edu.my The structural, electronic and optical properties of pure MgO and La-doped MgO were investigated by first-principles study based on density functional theory (DFT). The good agreement of the calculated lattice parameters of MgO with experimental and other theoretical data was obtained. It was found that the calculated band gap of MgO using LDA functional is 4.756 eV and the presence of La impurity in MgO decreases the band gap to 1.812 eV. The high contribution of La 5d state was found at conduction band while the main peak of valence band is represented by O 2p state. The optical properties for the absorption coefficient with and without scissor operator (SO) were also presented and compared with the optical absorption spectra from experimental data. The red-shift of the absorption was obtained which show that the La doping can extend the absorption range in MgO. These findings would be useful for understanding the behavior of MgO and La-doped MgO for promising material in photocatalyst application. 2021-02-18T07:23:47Z 2021-02-18T07:23:47Z 2020-12 Article International Journal of Nanoelectronics and Materials, vol.13(Special Issue), 2020, pages 225-234 1985-5761 (Printed) 1997-4434 (Online) http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69764 en NANOSYM, 2019; Universiti Malaysia Perlis (UniMAP)
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 First-principles
Density functional theory
MgO
La Doping
Impurity
spellingShingle First-principles
Density functional theory
MgO
La Doping
Impurity
Mohamad Fariz, Mohamad Taib
Mohd Hazrie, Samat
S. Z. N., Demon
Nur Hafiz, Hussin
Oskar Hasdinor, Hassan
Muhd Zu Azhan, Yahya
Ab Malik Marwan, Ali
First-principles study on the doping effects of La on the structural, electronic and optical properties of MgO
description Link to publisher's homepage at http://ijneam.unimap.edu.my
author2 mfariz@uitm.edu.my
author_facet mfariz@uitm.edu.my
Mohamad Fariz, Mohamad Taib
Mohd Hazrie, Samat
S. Z. N., Demon
Nur Hafiz, Hussin
Oskar Hasdinor, Hassan
Muhd Zu Azhan, Yahya
Ab Malik Marwan, Ali
format Article
author Mohamad Fariz, Mohamad Taib
Mohd Hazrie, Samat
S. Z. N., Demon
Nur Hafiz, Hussin
Oskar Hasdinor, Hassan
Muhd Zu Azhan, Yahya
Ab Malik Marwan, Ali
author_sort Mohamad Fariz, Mohamad Taib
title First-principles study on the doping effects of La on the structural, electronic and optical properties of MgO
title_short First-principles study on the doping effects of La on the structural, electronic and optical properties of MgO
title_full First-principles study on the doping effects of La on the structural, electronic and optical properties of MgO
title_fullStr First-principles study on the doping effects of La on the structural, electronic and optical properties of MgO
title_full_unstemmed First-principles study on the doping effects of La on the structural, electronic and optical properties of MgO
title_sort first-principles study on the doping effects of la on the structural, electronic and optical properties of mgo
publisher Universiti Malaysia Perlis (UniMAP)
publishDate 2021
url http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69764
_version_ 1698698646986424320
score 13.214268

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