First-principles electronic structure investigation of HgBa2Can−1CunO2n+2+x with the SCAN density functional
We perform first-principles calculations to study the electronic structure of HgBa2Can−1CunO2n+2+x copper oxides up to n = 6 for the undoped parent compound (x = 0) and up to n = 3 for the doped compound (x > 0) by means of the strongly constrained and appropriately normed (SCAN) density functio...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2022-10-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0098554 |
| _version_ | 1797984955336228864 |
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| author | Alpin N. Tatan Jun Haruyama Osamu Sugino |
| author_facet | Alpin N. Tatan Jun Haruyama Osamu Sugino |
| author_sort | Alpin N. Tatan |
| collection | DOAJ |
| description | We perform first-principles calculations to study the electronic structure of HgBa2Can−1CunO2n+2+x copper oxides up to n = 6 for the undoped parent compound (x = 0) and up to n = 3 for the doped compound (x > 0) by means of the strongly constrained and appropriately normed (SCAN) density functional. Our calculations predict an antiferromagnetic insulator ground state for the parent compounds with an energy gap that decreases with the number of CuO2 planes. We report structural, electronic, and magnetic order evolution with x, which agrees with the experiments. We find an enhanced density of states at the Fermi level at x ≈ 0.25 for the single-layered compound. This manifests in a peak of the Sommerfeld parameter of electronic specific heat, which has recently been discussed as a possible signature of quantum criticality generic to all cuprates. |
| first_indexed | 2024-04-11T07:11:14Z |
| format | Article |
| id | doaj.art-669f79a766254500867b1690af87d959 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-04-11T07:11:14Z |
| publishDate | 2022-10-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-669f79a766254500867b1690af87d9592022-12-22T04:38:12ZengAIP Publishing LLCAIP Advances2158-32262022-10-011210105308105308-1110.1063/5.0098554First-principles electronic structure investigation of HgBa2Can−1CunO2n+2+x with the SCAN density functionalAlpin N. Tatan0Jun Haruyama1Osamu Sugino2Department of Physics, Graduate School of Science, The University of Tokyo, Tokyo 113-0033, JapanInstitute for Solid State Physics, The University of Tokyo, Kashiwa, Chiba 277-8581, JapanDepartment of Physics, Graduate School of Science, The University of Tokyo, Tokyo 113-0033, JapanWe perform first-principles calculations to study the electronic structure of HgBa2Can−1CunO2n+2+x copper oxides up to n = 6 for the undoped parent compound (x = 0) and up to n = 3 for the doped compound (x > 0) by means of the strongly constrained and appropriately normed (SCAN) density functional. Our calculations predict an antiferromagnetic insulator ground state for the parent compounds with an energy gap that decreases with the number of CuO2 planes. We report structural, electronic, and magnetic order evolution with x, which agrees with the experiments. We find an enhanced density of states at the Fermi level at x ≈ 0.25 for the single-layered compound. This manifests in a peak of the Sommerfeld parameter of electronic specific heat, which has recently been discussed as a possible signature of quantum criticality generic to all cuprates.http://dx.doi.org/10.1063/5.0098554 |
| spellingShingle | Alpin N. Tatan Jun Haruyama Osamu Sugino First-principles electronic structure investigation of HgBa2Can−1CunO2n+2+x with the SCAN density functional AIP Advances |
| title | First-principles electronic structure investigation of HgBa2Can−1CunO2n+2+x with the SCAN density functional |
| title_full | First-principles electronic structure investigation of HgBa2Can−1CunO2n+2+x with the SCAN density functional |
| title_fullStr | First-principles electronic structure investigation of HgBa2Can−1CunO2n+2+x with the SCAN density functional |
| title_full_unstemmed | First-principles electronic structure investigation of HgBa2Can−1CunO2n+2+x with the SCAN density functional |
| title_short | First-principles electronic structure investigation of HgBa2Can−1CunO2n+2+x with the SCAN density functional |
| title_sort | first principles electronic structure investigation of hgba2can 1cuno2n 2 x with the scan density functional |
| url | http://dx.doi.org/10.1063/5.0098554 |
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