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A First Principle Study of Band Structure of Tetragonal Barium Titanate

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dc.ConferencecodeUniv Teknologi MARA, Dept Appl Sci
dc.ConferencedateNOV 02-03, 2016
dc.ConferencelocationPenang, MALAYSIA
dc.Conferencename2nd International Conference on Applied Physics and Engineering (ICAPE)
dc.contributor.authorAbd Razak, NAen_US
dc.contributor.authorZabidi, NAen_US
dc.contributor.authorRosli, ANen_US
dc.date.accessioned2024-05-29T02:49:36Z
dc.date.available2024-05-29T02:49:36Z
dc.date.issued2017
dc.description.abstractBarium titanate (BaTiO3) is a perovskite crystal structure and it is well known to have many potential applications in microelectronic industry due to its high capabilities to enhance the performance of the capacitors and other energy storage devices. BaTiO3 has been reported to have a wide band gap around 3.4 eV from previous experimental studies. In theoretical studies, the analysis of the band structure of perovskite type of materials still under investigation due to high disagreement with the experimental result. The objective of this research is to investigate the band gap of the tetragonal BaTiO3 calculated using generalized gradient approximation (GGA) and hybrid functional (HSE03) with various pseudopotential methods performed by CASTEP module. The calculation using GGA show underestimation of energy band gap. However, the band gap calculated using HSE03 approximation shows an agreement with the experimental
dc.identifier.doi10.1063/1.4998371
dc.identifier.issn0094-243X
dc.identifier.scopusWOS:000411445900017
dc.identifier.urihttps://oarep.usim.edu.my/handle/123456789/10884
dc.identifier.volume1875
dc.languageEnglish
dc.language.isoen_US
dc.publisherAMER INST PHYSICSen_US
dc.sourceWeb Of Science (ISI)
dc.sourcetitleINTERNATIONAL CONFERENCE ON APPLIED PHYSICS AND ENGINEERING (ICAPE 2016)
dc.titleA First Principle Study of Band Structure of Tetragonal Barium Titanate
dc.typeProceedings Paperen_US
dspace.entity.typePublication

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