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First Principles Enhanced Electronic Band Structure of SrTiO3 using DFT+U Method

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Main Authors: Akeem Adekunle Adewale, Abdullah, Chik
Other Authors: adewaleakeem12@gmail.com
Format: Article
Language:English
Published: Universiti Malaysia Perlis (UniMAP) 2019
Subjects:
SrTiO3
QE
Energy Band Gap
Density of State
Hubbard-U Parameter
DFT
DFT+U
Online Access:http://dspace.unimap.edu.my:80/xmlui/handle/123456789/58785
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spelling my.unimap-587852019-03-06T09:54:46Z First Principles Enhanced Electronic Band Structure of SrTiO3 using DFT+U Method Akeem Adekunle Adewale Abdullah, Chik adewaleakeem12@gmail.com SrTiO3 QE Energy Band Gap Density of State Hubbard-U Parameter DFT DFT+U Link to publisher's homepage at http://ijneam.unimap.edu.my Density functional theory (DFT) technique was used to study the influence of Hubbard U on the calculated electronic properties of perovskite SrTiO3. We used the Quantum Espresso (QE) software package with exchange-correction energy function within local density approximation for DFT and DFT+U calculations. The band structure, total and partial density of states (DOS and PDOS) were calculated. Three set of methods were adopted in the calculations: DFT without U, DFT+U with calculated U through linear response theory, and DFT+U with manually increment of U value. The calculated Hubbard U using linear response theory is 3.27 while selected U for manual increment method were chosen from 4.27 to 10.27 with an interval of 1. For DFT and DFT+U with calculated U, the calculated band gaps were 1.80 and 2.19 eV respectively. During increasing of U, the calculated band gap were increasing from 2.43 eV (@U=4.27) and reaches peak of 3.06 eV (@U=8.27) which later reduce to 2.19 eV (@U=10.27). Therefore, DFT+U method with incremental Hubbard U resulted in better band gap value of 3.06eV that is closer to the experimental result of 3.25eV. 2019-03-06T09:54:46Z 2019-03-06T09:54:46Z 2019-01 Article International Journal of Nanoelectronics and Materials, vol.12(1), 2019, pages 11-18 1985-5761 (Printed) 1997-4434 (Online) http://dspace.unimap.edu.my:80/xmlui/handle/123456789/58785 en 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 SrTiO3
QE
Energy Band Gap
Density of State
Hubbard-U Parameter
DFT
DFT+U
spellingShingle SrTiO3
QE
Energy Band Gap
Density of State
Hubbard-U Parameter
DFT
DFT+U
Akeem Adekunle Adewale
Abdullah, Chik
First Principles Enhanced Electronic Band Structure of SrTiO3 using DFT+U Method
description Link to publisher's homepage at http://ijneam.unimap.edu.my
author2 adewaleakeem12@gmail.com
author_facet adewaleakeem12@gmail.com
Akeem Adekunle Adewale
Abdullah, Chik
format Article
author Akeem Adekunle Adewale
Abdullah, Chik
author_sort Akeem Adekunle Adewale
title First Principles Enhanced Electronic Band Structure of SrTiO3 using DFT+U Method
title_short First Principles Enhanced Electronic Band Structure of SrTiO3 using DFT+U Method
title_full First Principles Enhanced Electronic Band Structure of SrTiO3 using DFT+U Method
title_fullStr First Principles Enhanced Electronic Band Structure of SrTiO3 using DFT+U Method
title_full_unstemmed First Principles Enhanced Electronic Band Structure of SrTiO3 using DFT+U Method
title_sort first principles enhanced electronic band structure of srtio3 using dft+u method
publisher Universiti Malaysia Perlis (UniMAP)
publishDate 2019
url http://dspace.unimap.edu.my:80/xmlui/handle/123456789/58785
_version_ 1643805993872654336
score 13.18916

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