Correlation-Enhanced Electron-Phonon Coupling: Applications of GW and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-T_{c} Superconductors
We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density-functional theory (DFT) in the local-density approximation (LDA) due to large nonlocal correlation effects. We present a simple yet efficient methodology to evaluate the real...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2013-05-01
|
| Series: | Physical Review X |
| Online Access: | http://doi.org/10.1103/PhysRevX.3.021011 |
| _version_ | 1818731459188359168 |
|---|---|
| author | Z. P. Yin A. Kutepov G. Kotliar |
| author_facet | Z. P. Yin A. Kutepov G. Kotliar |
| author_sort | Z. P. Yin |
| collection | DOAJ |
| description | We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density-functional theory (DFT) in the local-density approximation (LDA) due to large nonlocal correlation effects. We present a simple yet efficient methodology to evaluate the realistic EPC, going beyond the LDA by using more advanced and accurate GW and screened-hybrid-functional DFT approaches. The corrections that we propose explain the extraordinarily high superconducting temperatures that are observed in two distinct classes of compounds—the bismuthates and the transition-metal chloronitrides—thus solving a 30-year-old puzzle. Our work calls for the critical reevaluation of the EPC of certain phonon modes in many other materials, such as cuprates and iron-based superconductors. The proposed methodology can be used to design new correlation-enhanced high-temperature superconductors and other functional materials that involve electron-phonon interaction. |
| first_indexed | 2024-12-17T23:18:01Z |
| format | Article |
| id | doaj.art-ef4278b7e8e8463790f1cb6dd6faad67 |
| institution | Directory Open Access Journal |
| issn | 2160-3308 |
| language | English |
| last_indexed | 2024-12-17T23:18:01Z |
| publishDate | 2013-05-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review X |
| spelling | doaj.art-ef4278b7e8e8463790f1cb6dd6faad672022-12-21T21:28:59ZengAmerican Physical SocietyPhysical Review X2160-33082013-05-013202101110.1103/PhysRevX.3.021011Correlation-Enhanced Electron-Phonon Coupling: Applications of GW and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-T_{c} SuperconductorsZ. P. YinA. KutepovG. KotliarWe show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density-functional theory (DFT) in the local-density approximation (LDA) due to large nonlocal correlation effects. We present a simple yet efficient methodology to evaluate the realistic EPC, going beyond the LDA by using more advanced and accurate GW and screened-hybrid-functional DFT approaches. The corrections that we propose explain the extraordinarily high superconducting temperatures that are observed in two distinct classes of compounds—the bismuthates and the transition-metal chloronitrides—thus solving a 30-year-old puzzle. Our work calls for the critical reevaluation of the EPC of certain phonon modes in many other materials, such as cuprates and iron-based superconductors. The proposed methodology can be used to design new correlation-enhanced high-temperature superconductors and other functional materials that involve electron-phonon interaction.http://doi.org/10.1103/PhysRevX.3.021011 |
| spellingShingle | Z. P. Yin A. Kutepov G. Kotliar Correlation-Enhanced Electron-Phonon Coupling: Applications of GW and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-T_{c} Superconductors Physical Review X |
| title | Correlation-Enhanced Electron-Phonon Coupling: Applications of GW and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-T_{c} Superconductors |
| title_full | Correlation-Enhanced Electron-Phonon Coupling: Applications of GW and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-T_{c} Superconductors |
| title_fullStr | Correlation-Enhanced Electron-Phonon Coupling: Applications of GW and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-T_{c} Superconductors |
| title_full_unstemmed | Correlation-Enhanced Electron-Phonon Coupling: Applications of GW and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-T_{c} Superconductors |
| title_short | Correlation-Enhanced Electron-Phonon Coupling: Applications of GW and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-T_{c} Superconductors |
| title_sort | correlation enhanced electron phonon coupling applications of gw and screened hybrid functional to bismuthates chloronitrides and other high t c superconductors |
| url | http://doi.org/10.1103/PhysRevX.3.021011 |
| work_keys_str_mv | AT zpyin correlationenhancedelectronphononcouplingapplicationsofgwandscreenedhybridfunctionaltobismuthateschloronitridesandotherhightcsuperconductors AT akutepov correlationenhancedelectronphononcouplingapplicationsofgwandscreenedhybridfunctionaltobismuthateschloronitridesandotherhightcsuperconductors AT gkotliar correlationenhancedelectronphononcouplingapplicationsofgwandscreenedhybridfunctionaltobismuthateschloronitridesandotherhightcsuperconductors |