Estimation of the on-site Coulomb potential 1 and covalent state in La2CuO4 by muon spin rotation 2 and density functional theory calculations
The on-site Coulomb potential, U, and the covalent state of electronic orbitals play key roles for the Cooper pair symmetry and exotic electromagnetic properties of high-Tc superconducting cuprates. In this paper, we demonstrate a way to determine the value of U and present the whole picture of the...
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| creator | Muhammad Redo Ramadhan Adiperdana, Budi Ramli, Irwan Sari, Dita Puspita Putri, Anita Eka Utami Wydiaiswari Rozak, Harion Zaharim, Wan Nurfadhilah Manaf, Azwar Budhy Kurniawan Mohamed Ismail Mohamed-Ibrahim Sulaiman, Shukri Kawamata, Takayuki Adachi, Tadashi Koike, Yoji Watanabe, Isao |
| description | The on-site Coulomb potential, U, and the covalent state of electronic orbitals play key roles for the Cooper pair symmetry and exotic electromagnetic properties of high-Tc superconducting cuprates. In this paper, we demonstrate a way to determine the value of U and present the whole picture of the covalent state of Cu spins in the mother system of the La-based high-Tc superconducting cuprate, La2CuO4, by combining the muon spin rotation ({\mu}SR) and the density functional theory (DFT) calculation. We reveal local deformations of the CuO6 octahedron followed by changes in Cu-spin distributions caused by the injected muon. Adjusting the DFT and muSR results, U and the minimum charge-transfer energy between the upper Hubbard band and the O 2p band were optimized to be 4.87(4) and 1.24(1) eV, respectively. |
| doi_str_mv | 10.48550/arxiv.2207.07926 |
| format | Article |
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In this paper, we demonstrate a way to determine the value of U and present the whole picture of the covalent state of Cu spins in the mother system of the La-based high-Tc superconducting cuprate, La2CuO4, by combining the muon spin rotation ({\mu}SR) and the density functional theory (DFT) calculation. We reveal local deformations of the CuO6 octahedron followed by changes in Cu-spin distributions caused by the injected muon. Adjusting the DFT and muSR results, U and the minimum charge-transfer energy between the upper Hubbard band and the O 2p band were optimized to be 4.87(4) and 1.24(1) eV, respectively.</description><identifier>EISSN: 2331-8422</identifier><identifier>DOI: 10.48550/arxiv.2207.07926</identifier><language>eng</language><publisher>Ithaca: Cornell University Library, arXiv.org</publisher><subject>Charge transfer ; Cooper pairs ; Coulomb potential ; Covalence ; Cuprates ; Density functional theory ; Electromagnetic properties ; Mathematical analysis ; Muon spin rotation ; Onsite ; Physics - Strongly Correlated Electrons ; Superconductivity</subject><ispartof>arXiv.org, 2022-07</ispartof><rights>2022. This work is published under http://creativecommons.org/licenses/by-nc-nd/4.0/ (the “License”). 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In this paper, we demonstrate a way to determine the value of U and present the whole picture of the covalent state of Cu spins in the mother system of the La-based high-Tc superconducting cuprate, La2CuO4, by combining the muon spin rotation ({\mu}SR) and the density functional theory (DFT) calculation. We reveal local deformations of the CuO6 octahedron followed by changes in Cu-spin distributions caused by the injected muon. Adjusting the DFT and muSR results, U and the minimum charge-transfer energy between the upper Hubbard band and the O 2p band were optimized to be 4.87(4) and 1.24(1) eV, respectively.</description><subject>Charge transfer</subject><subject>Cooper pairs</subject><subject>Coulomb potential</subject><subject>Covalence</subject><subject>Cuprates</subject><subject>Density functional theory</subject><subject>Electromagnetic properties</subject><subject>Mathematical analysis</subject><subject>Muon spin rotation</subject><subject>Onsite</subject><subject>Physics - Strongly Correlated Electrons</subject><subject>Superconductivity</subject><issn>2331-8422</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GOX</sourceid><recordid>eNotkMtqwzAQRUWh0JDmA7qqoGuneltaFpM-IJBN9masyNTBsVxLDvVP9JurOFkJLnfOaA5CT5SshZaSvMLw25zXjJF8TXLD1B1aMM5ppgVjD2gVwpEQwlTOpOQL9LcJsTlBbHyHfY3jt8O-y0ITHS782PpThXsfXRcbaDHF0B2w9WdoU4JDhFRrOrwFVow7gasJn8YECn0KBx-vWDZPHVyXqBOux85e4oRLy_wwYQutHdu5Gx7RfQ1tcKvbu0T7982--My2u4-v4m2bgWQis1Y7XRuhuYVaSmqs04JzUlnjwBpQglKlDulqrSwzXCsAmwvDZV5JC5Yv0fMVO8sq-yEpGKbyIq2cpaXGy7XRD_5ndCGWRz8O6dehZMpQRbUkgv8DXaJxDg</recordid><startdate>20220716</startdate><enddate>20220716</enddate><creator>Muhammad Redo Ramadhan</creator><creator>Adiperdana, Budi</creator><creator>Ramli, Irwan</creator><creator>Sari, Dita Puspita</creator><creator>Putri, Anita Eka</creator><creator>Utami Wydiaiswari</creator><creator>Rozak, Harion</creator><creator>Zaharim, Wan Nurfadhilah</creator><creator>Manaf, Azwar</creator><creator>Budhy Kurniawan Mohamed Ismail Mohamed-Ibrahim</creator><creator>Sulaiman, Shukri</creator><creator>Kawamata, Takayuki</creator><creator>Adachi, Tadashi</creator><creator>Koike, Yoji</creator><creator>Watanabe, Isao</creator><general>Cornell University Library, arXiv.org</general><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>L6V</scope><scope>M7S</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>PTHSS</scope><scope>GOX</scope></search><sort><creationdate>20220716</creationdate><title>Estimation of the on-site Coulomb potential 1 and covalent state in La2CuO4 by muon spin rotation 2 and density functional theory calculations</title><author>Muhammad Redo Ramadhan ; Adiperdana, Budi ; Ramli, Irwan ; Sari, Dita Puspita ; Putri, Anita Eka ; Utami Wydiaiswari ; Rozak, Harion ; Zaharim, Wan Nurfadhilah ; Manaf, Azwar ; Budhy Kurniawan Mohamed Ismail Mohamed-Ibrahim ; Sulaiman, Shukri ; Kawamata, Takayuki ; Adachi, Tadashi ; Koike, Yoji ; Watanabe, Isao</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a524-cc8e8f9483caf5519ce84330bc9eac9a641166d33186c29386aac749357b5cac3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Charge transfer</topic><topic>Cooper pairs</topic><topic>Coulomb potential</topic><topic>Covalence</topic><topic>Cuprates</topic><topic>Density functional theory</topic><topic>Electromagnetic properties</topic><topic>Mathematical analysis</topic><topic>Muon spin rotation</topic><topic>Onsite</topic><topic>Physics - Strongly Correlated Electrons</topic><topic>Superconductivity</topic><toplevel>online_resources</toplevel><creatorcontrib>Muhammad Redo Ramadhan</creatorcontrib><creatorcontrib>Adiperdana, Budi</creatorcontrib><creatorcontrib>Ramli, Irwan</creatorcontrib><creatorcontrib>Sari, Dita Puspita</creatorcontrib><creatorcontrib>Putri, Anita Eka</creatorcontrib><creatorcontrib>Utami Wydiaiswari</creatorcontrib><creatorcontrib>Rozak, Harion</creatorcontrib><creatorcontrib>Zaharim, Wan Nurfadhilah</creatorcontrib><creatorcontrib>Manaf, Azwar</creatorcontrib><creatorcontrib>Budhy Kurniawan Mohamed Ismail Mohamed-Ibrahim</creatorcontrib><creatorcontrib>Sulaiman, Shukri</creatorcontrib><creatorcontrib>Kawamata, Takayuki</creatorcontrib><creatorcontrib>Adachi, Tadashi</creatorcontrib><creatorcontrib>Koike, Yoji</creatorcontrib><creatorcontrib>Watanabe, Isao</creatorcontrib><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Engineering Collection</collection><collection>Engineering Database</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>Engineering Collection</collection><collection>arXiv.org</collection><jtitle>arXiv.org</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Muhammad Redo Ramadhan</au><au>Adiperdana, Budi</au><au>Ramli, Irwan</au><au>Sari, Dita Puspita</au><au>Putri, Anita Eka</au><au>Utami Wydiaiswari</au><au>Rozak, Harion</au><au>Zaharim, Wan Nurfadhilah</au><au>Manaf, Azwar</au><au>Budhy Kurniawan Mohamed Ismail Mohamed-Ibrahim</au><au>Sulaiman, Shukri</au><au>Kawamata, Takayuki</au><au>Adachi, Tadashi</au><au>Koike, Yoji</au><au>Watanabe, Isao</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Estimation of the on-site Coulomb potential 1 and covalent state in La2CuO4 by muon spin rotation 2 and density functional theory calculations</atitle><jtitle>arXiv.org</jtitle><date>2022-07-16</date><risdate>2022</risdate><eissn>2331-8422</eissn><abstract>The on-site Coulomb potential, U, and the covalent state of electronic orbitals play key roles for the Cooper pair symmetry and exotic electromagnetic properties of high-Tc superconducting cuprates. In this paper, we demonstrate a way to determine the value of U and present the whole picture of the covalent state of Cu spins in the mother system of the La-based high-Tc superconducting cuprate, La2CuO4, by combining the muon spin rotation ({\mu}SR) and the density functional theory (DFT) calculation. We reveal local deformations of the CuO6 octahedron followed by changes in Cu-spin distributions caused by the injected muon. Adjusting the DFT and muSR results, U and the minimum charge-transfer energy between the upper Hubbard band and the O 2p band were optimized to be 4.87(4) and 1.24(1) eV, respectively.</abstract><cop>Ithaca</cop><pub>Cornell University Library, arXiv.org</pub><doi>10.48550/arxiv.2207.07926</doi><oa>free_for_read</oa></addata></record> |
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| subjects | Charge transfer Cooper pairs Coulomb potential Covalence Cuprates Density functional theory Electromagnetic properties Mathematical analysis Muon spin rotation Onsite Physics - Strongly Correlated Electrons Superconductivity |
| title | Estimation of the on-site Coulomb potential 1 and covalent state in La2CuO4 by muon spin rotation 2 and density functional theory calculations |
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