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Theoretical calculations for MUO3 (M = Na; K; Rb): DFT + U study

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Main Authors: Sikander, Azam, Ali Hussain, Reshak, Prof. Dr.
Other Authors: sikander.physicst@gmail.com
Format: Article
Language:English
Published: Elsevier B.V. 2015
Subjects:
Electronic charge density
Electronic structure
Online Access:http://dspace.unimap.edu.my:80/xmlui/handle/123456789/39495
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spelling my.unimap-394952015-04-15T04:42:28Z Theoretical calculations for MUO3 (M = Na; K; Rb): DFT + U study Sikander, Azam Ali Hussain, Reshak, Prof. Dr. sikander.physicst@gmail.com maalidph@yahoo.co.uk Electronic charge density Electronic structure Link to publisher's homepage at http://www.elsevier.com/ The energy band structure, density of states and electronic charge density for MUO3 (M = Na; K; Rb) compound has been inspected in support of density functional theory (DFT). We have employed the GGA + U to treat the exchange correlation potential by solving Kohn-Sham equations. It is well known that density functional theory underestimates band gaps of materials which have highly localized valence electrons. On the other hand, the predictions of electronic properties of materials, which do not have localized band near the band gap, by DFT are not accurate enough as well. The effect of electronic correlation on properties of MUO3 (M = Na; K; Rb) compound is theoretically studied in this paper. The calculations show that the investigated compounds are semiconductor with direct/indirect energy gap of about 4.466, 4.652 and 4.326 eV for NaUO3 KUO3 and RbUO3, respectively. The density of states expresses that valence band is mostly dominated by U-s/p/f and O-p states. While the conduction band is composed of U-f/d and Na/K/Rb-s/p orbitals. Covalent bond is formed between U and O atoms as can be seen from PDOS that U-p and O-d states hybridized around -0.2. The linear optical properties were also discussed in particular. 2015-04-15T04:42:28Z 2015-04-15T04:42:28Z 2014-09 Article Journal of Organometallic Chemistry, vol. 766, 2014, pages 22-33 0022-328X http://www.sciencedirect.com/science/article/pii/S0022328X14002253 http://dspace.unimap.edu.my:80/xmlui/handle/123456789/39495 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 Electronic charge density
Electronic structure
spellingShingle Electronic charge density
Electronic structure
Sikander, Azam
Ali Hussain, Reshak, Prof. Dr.
Theoretical calculations for MUO3 (M = Na; K; Rb): DFT + U study
description Link to publisher's homepage at http://www.elsevier.com/
author2 sikander.physicst@gmail.com
author_facet sikander.physicst@gmail.com
Sikander, Azam
Ali Hussain, Reshak, Prof. Dr.
format Article
author Sikander, Azam
Ali Hussain, Reshak, Prof. Dr.
author_sort Sikander, Azam
title Theoretical calculations for MUO3 (M = Na; K; Rb): DFT + U study
title_short Theoretical calculations for MUO3 (M = Na; K; Rb): DFT + U study
title_full Theoretical calculations for MUO3 (M = Na; K; Rb): DFT + U study
title_fullStr Theoretical calculations for MUO3 (M = Na; K; Rb): DFT + U study
title_full_unstemmed Theoretical calculations for MUO3 (M = Na; K; Rb): DFT + U study
title_sort theoretical calculations for muo3 (m = na; k; rb): dft + u study
publisher Elsevier B.V.
publishDate 2015
url http://dspace.unimap.edu.my:80/xmlui/handle/123456789/39495
_version_ 1643799085998669824
score 13.226497

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