Please use this identifier to cite or link to this item: http://dspace.unimap.edu.my:80/xmlui/handle/123456789/58785
Full metadata record
DC FieldValueLanguage
dc.contributor.authorAkeem Adekunle Adewale-
dc.contributor.authorAbdullah, Chik-
dc.date.accessioned2019-03-06T09:54:46Z-
dc.date.available2019-03-06T09:54:46Z-
dc.date.issued2019-01-
dc.identifier.citationInternational Journal of Nanoelectronics and Materials, vol.12(1), 2019, pages 11-18en_US
dc.identifier.issn1985-5761 (Printed)-
dc.identifier.issn1997-4434 (Online)-
dc.identifier.urihttp://dspace.unimap.edu.my:80/xmlui/handle/123456789/58785-
dc.descriptionLink to publisher's homepage at http://ijneam.unimap.edu.myen_US
dc.description.abstractDensity 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.en_US
dc.language.isoenen_US
dc.publisherUniversiti Malaysia Perlis (UniMAP)en_US
dc.subjectSrTiO3en_US
dc.subjectQEen_US
dc.subjectEnergy Band Gapen_US
dc.subjectDensity of Stateen_US
dc.subjectHubbard-U Parameteren_US
dc.subjectDFTen_US
dc.subjectDFT+Uen_US
dc.titleFirst Principles Enhanced Electronic Band Structure of SrTiO3 using DFT+U Methoden_US
dc.typeArticleen_US
dc.contributor.urladewaleakeem12@gmail.comen_US
Appears in Collections:International Journal of Nanoelectronics and Materials (IJNeaM)

Files in This Item:
File Description SizeFormat 
First Principles Enhanced Electronic Band Structure of SrTiO3 using.pdf1.26 MBAdobe PDFView/Open


Items in UniMAP Library Digital Repository are protected by copyright, with all rights reserved, unless otherwise indicated.