Influence of calcium and zirconium as codopant on electronic and optical properties of BaTiO3 using first principle calculation
Barium titanate, BaTiO3, (BTO) is a perovskite based oxides with many potential application in electronic devices. From experimental report BaTiO3 has wide energy band gap of about 3.4eV which by intercalated with Ca and Zr at Ba and Ti sites respectively can enhance their piezoelectric properties....
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| creator | Chik, Abdullah Adewale, Akeem Adekunle Pa, Faizul Che |
| description | Barium titanate, BaTiO3, (BTO) is a perovskite based oxides with many potential application in electronic devices. From experimental report BaTiO3 has wide energy band gap of about 3.4eV which by intercalated with Ca and Zr at Ba and Ti sites respectively can enhance their piezoelectric properties. Using First principle method within the density functional theory (DFT) as implement in Quantum Espresso (QE) and Wien2k codes. The influence of the Ca and Zr doping in BaTiO3 are studied via electronic properties: band structure, total density of states (TDOS) and partial density of states (PDOS) using QE with the plane wave pseudo potential function. Also, Optical properties were studied by Wien2k codes. The energy band gap calculated was underestimation which is similar to other DFT work. Two direct band gap where observed in BCTZO at Γ (2.31 eV) and X (2.35 eV) symmetry point. Optical properties of BTO and BCTZO were discussed by comparison using their optical absorption spectra results. |
| doi_str_mv | 10.1063/5.0044171 |
| format | Conference Proceeding |
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From experimental report BaTiO3 has wide energy band gap of about 3.4eV which by intercalated with Ca and Zr at Ba and Ti sites respectively can enhance their piezoelectric properties. Using First principle method within the density functional theory (DFT) as implement in Quantum Espresso (QE) and Wien2k codes. The influence of the Ca and Zr doping in BaTiO3 are studied via electronic properties: band structure, total density of states (TDOS) and partial density of states (PDOS) using QE with the plane wave pseudo potential function. Also, Optical properties were studied by Wien2k codes. The energy band gap calculated was underestimation which is similar to other DFT work. Two direct band gap where observed in BCTZO at Γ (2.31 eV) and X (2.35 eV) symmetry point. Optical properties of BTO and BCTZO were discussed by comparison using their optical absorption spectra results.</description><identifier>ISSN: 0094-243X</identifier><identifier>EISSN: 1551-7616</identifier><identifier>DOI: 10.1063/5.0044171</identifier><identifier>CODEN: APCPCS</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Absorption spectra ; Barium titanates ; Calcium zirconate ; Codopants ; Density functional theory ; Density of states ; Electronic devices ; Energy bands ; Energy gap ; First principles ; Mathematical analysis ; Optical properties ; Perovskites ; Piezoelectricity ; Plane waves ; Zirconium</subject><ispartof>AIP conference proceedings, 2021, Vol.2339 (1)</ispartof><rights>Author(s)</rights><rights>2021 Author(s). Published by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c138f-e9d5ea04a64ed2c188b96ed6e78c77496b9771e49b6c55119ecd427542c762e63</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/acp/article-lookup/doi/10.1063/5.0044171$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>309,310,314,776,780,785,786,790,4497,23910,23911,25119,27903,27904,76130</link.rule.ids></links><search><contributor>Abdullah, Mohd Mustafa Al Bakri</contributor><contributor>Tahir, Muhammad Faheem Mohd</contributor><contributor>Mortar, Nurul Aida Mohd</contributor><contributor>Saad, Mohd Nasir Mat</contributor><contributor>Rahim, Shayfull Zamree Abd</contributor><creatorcontrib>Chik, Abdullah</creatorcontrib><creatorcontrib>Adewale, Akeem Adekunle</creatorcontrib><creatorcontrib>Pa, Faizul Che</creatorcontrib><title>Influence of calcium and zirconium as codopant on electronic and optical properties of BaTiO3 using first principle calculation</title><title>AIP conference proceedings</title><description>Barium titanate, BaTiO3, (BTO) is a perovskite based oxides with many potential application in electronic devices. From experimental report BaTiO3 has wide energy band gap of about 3.4eV which by intercalated with Ca and Zr at Ba and Ti sites respectively can enhance their piezoelectric properties. Using First principle method within the density functional theory (DFT) as implement in Quantum Espresso (QE) and Wien2k codes. The influence of the Ca and Zr doping in BaTiO3 are studied via electronic properties: band structure, total density of states (TDOS) and partial density of states (PDOS) using QE with the plane wave pseudo potential function. Also, Optical properties were studied by Wien2k codes. The energy band gap calculated was underestimation which is similar to other DFT work. Two direct band gap where observed in BCTZO at Γ (2.31 eV) and X (2.35 eV) symmetry point. Optical properties of BTO and BCTZO were discussed by comparison using their optical absorption spectra results.</description><subject>Absorption spectra</subject><subject>Barium titanates</subject><subject>Calcium zirconate</subject><subject>Codopants</subject><subject>Density functional theory</subject><subject>Density of states</subject><subject>Electronic devices</subject><subject>Energy bands</subject><subject>Energy gap</subject><subject>First principles</subject><subject>Mathematical analysis</subject><subject>Optical properties</subject><subject>Perovskites</subject><subject>Piezoelectricity</subject><subject>Plane waves</subject><subject>Zirconium</subject><issn>0094-243X</issn><issn>1551-7616</issn><fulltext>true</fulltext><rsrctype>conference_proceeding</rsrctype><creationdate>2021</creationdate><recordtype>conference_proceeding</recordtype><recordid>eNp9kE1LAzEQhoMoWKsH_0HAm7A1yeZj96jFj0KhlwreQpqdlZRtsm52Bb341023BW-ehmGemfedF6FrSmaUyPxOzAjhnCp6giZUCJopSeUpmhBS8ozx_O0cXcS4JYSVShUT9LPwdTOAt4BDja1prBt22PgKf7vOBj92EdtQhdb4HgePoQHbd2lkRy60vUt7uO1CC13vIO4vPZi1W-V4iM6_49p1sU-A89a1DYwyQ2N6F_wlOqtNE-HqWKfo9elxPX_Jlqvnxfx-mVmaF3UGZSXAEG4kh4pZWhSbUkIlQRVWKV7KTXqHAi830qavaQm24kwJzqySDGQ-RTeHu8nmxwCx19swdD5JaiYYZYyoUiTq9kBF6_rRn06ud6b70pTofcBa6GPA_8GfofsDdVvV-S_9EH1W</recordid><startdate>20210503</startdate><enddate>20210503</enddate><creator>Chik, Abdullah</creator><creator>Adewale, Akeem Adekunle</creator><creator>Pa, Faizul Che</creator><general>American Institute of Physics</general><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20210503</creationdate><title>Influence of calcium and zirconium as codopant on electronic and optical properties of BaTiO3 using first principle calculation</title><author>Chik, Abdullah ; Adewale, Akeem Adekunle ; Pa, Faizul Che</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c138f-e9d5ea04a64ed2c188b96ed6e78c77496b9771e49b6c55119ecd427542c762e63</frbrgroupid><rsrctype>conference_proceedings</rsrctype><prefilter>conference_proceedings</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Absorption spectra</topic><topic>Barium titanates</topic><topic>Calcium zirconate</topic><topic>Codopants</topic><topic>Density functional theory</topic><topic>Density of states</topic><topic>Electronic devices</topic><topic>Energy bands</topic><topic>Energy gap</topic><topic>First principles</topic><topic>Mathematical analysis</topic><topic>Optical properties</topic><topic>Perovskites</topic><topic>Piezoelectricity</topic><topic>Plane waves</topic><topic>Zirconium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Chik, Abdullah</creatorcontrib><creatorcontrib>Adewale, Akeem Adekunle</creatorcontrib><creatorcontrib>Pa, Faizul Che</creatorcontrib><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Chik, Abdullah</au><au>Adewale, Akeem Adekunle</au><au>Pa, Faizul Che</au><au>Abdullah, Mohd Mustafa Al Bakri</au><au>Tahir, Muhammad Faheem Mohd</au><au>Mortar, Nurul Aida Mohd</au><au>Saad, Mohd Nasir Mat</au><au>Rahim, Shayfull Zamree Abd</au><format>book</format><genre>proceeding</genre><ristype>CONF</ristype><atitle>Influence of calcium and zirconium as codopant on electronic and optical properties of BaTiO3 using first principle calculation</atitle><btitle>AIP conference proceedings</btitle><date>2021-05-03</date><risdate>2021</risdate><volume>2339</volume><issue>1</issue><issn>0094-243X</issn><eissn>1551-7616</eissn><coden>APCPCS</coden><abstract>Barium titanate, BaTiO3, (BTO) is a perovskite based oxides with many potential application in electronic devices. From experimental report BaTiO3 has wide energy band gap of about 3.4eV which by intercalated with Ca and Zr at Ba and Ti sites respectively can enhance their piezoelectric properties. Using First principle method within the density functional theory (DFT) as implement in Quantum Espresso (QE) and Wien2k codes. The influence of the Ca and Zr doping in BaTiO3 are studied via electronic properties: band structure, total density of states (TDOS) and partial density of states (PDOS) using QE with the plane wave pseudo potential function. Also, Optical properties were studied by Wien2k codes. The energy band gap calculated was underestimation which is similar to other DFT work. Two direct band gap where observed in BCTZO at Γ (2.31 eV) and X (2.35 eV) symmetry point. Optical properties of BTO and BCTZO were discussed by comparison using their optical absorption spectra results.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/5.0044171</doi><tpages>6</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0094-243X |
| ispartof | AIP conference proceedings, 2021, Vol.2339 (1) |
| issn | 0094-243X 1551-7616 |
| language | eng |
| recordid | cdi_scitation_primary_10_1063_5_0044171 |
| source | American Institute of Physics |
| subjects | Absorption spectra Barium titanates Calcium zirconate Codopants Density functional theory Density of states Electronic devices Energy bands Energy gap First principles Mathematical analysis Optical properties Perovskites Piezoelectricity Plane waves Zirconium |
| title | Influence of calcium and zirconium as codopant on electronic and optical properties of BaTiO3 using first principle calculation |
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