Role of the lattice dynamics in La2-xBaxCuO4 superconductor based on DFT method
Electron-phonon coupling parameters are calculated for La2-x BaxCuO4 cuprate superconductor in a wide range of dopings, from undoped to overdoped compounds. In this study we aim to study the quality of such calculations based on DFT method so, the results of σ GGA+U electronic structure calculations...
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| Format: | Article |
| Language: | English |
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Isfahan University of Technology
2010-09-01
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| Series: | Iranian Journal of Physics Research |
| Subjects: | |
| Online Access: | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-476&slc_lang=en&sid=1 |
| _version_ | 1818233249534574592 |
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| author | A Tavana C Ambrosch-draxl M Akhavan |
| author_facet | A Tavana C Ambrosch-draxl M Akhavan |
| author_sort | A Tavana |
| collection | DOAJ |
| description | Electron-phonon coupling parameters are calculated for La2-x BaxCuO4 cuprate superconductor in a wide range of dopings, from undoped to overdoped compounds. In this study we aim to study the quality of such calculations based on DFT method so, the results of σ GGA+U electronic structure calculations are also investigated. The obtained value for electron-phonon coupling is in the same order of previous calculations but, the value obtained for the Hubbard U parameter shows that, such methods are poor in the estimation of electronic correlations to decide about the role of phonons in these compounds based on their results. Moreover, existence of several structural phase transitions with temperature and doping, lead to larger error in these calculations. Based on the calculated phonon dispersions, structural phase transitions can be resulted which shows the ability of DFT in the study of structural properties and the weakness of the strongly correlations in this properties. |
| first_indexed | 2024-12-12T11:19:11Z |
| format | Article |
| id | doaj.art-0b960ca553e645b4b41a2db8f1d404ad |
| institution | Directory Open Access Journal |
| issn | 1682-6957 |
| language | English |
| last_indexed | 2024-12-12T11:19:11Z |
| publishDate | 2010-09-01 |
| publisher | Isfahan University of Technology |
| record_format | Article |
| series | Iranian Journal of Physics Research |
| spelling | doaj.art-0b960ca553e645b4b41a2db8f1d404ad2022-12-22T00:26:03ZengIsfahan University of TechnologyIranian Journal of Physics Research1682-69572010-09-01102165168Role of the lattice dynamics in La2-xBaxCuO4 superconductor based on DFT methodA TavanaC Ambrosch-draxlM AkhavanElectron-phonon coupling parameters are calculated for La2-x BaxCuO4 cuprate superconductor in a wide range of dopings, from undoped to overdoped compounds. In this study we aim to study the quality of such calculations based on DFT method so, the results of σ GGA+U electronic structure calculations are also investigated. The obtained value for electron-phonon coupling is in the same order of previous calculations but, the value obtained for the Hubbard U parameter shows that, such methods are poor in the estimation of electronic correlations to decide about the role of phonons in these compounds based on their results. Moreover, existence of several structural phase transitions with temperature and doping, lead to larger error in these calculations. Based on the calculated phonon dispersions, structural phase transitions can be resulted which shows the ability of DFT in the study of structural properties and the weakness of the strongly correlations in this properties.http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-476&slc_lang=en&sid=1cuprate superconductorlattice structurephase transitionelectron-phonon interaction |
| spellingShingle | A Tavana C Ambrosch-draxl M Akhavan Role of the lattice dynamics in La2-xBaxCuO4 superconductor based on DFT method Iranian Journal of Physics Research cuprate superconductor lattice structure phase transition electron-phonon interaction |
| title | Role of the lattice dynamics in La2-xBaxCuO4 superconductor based on DFT method |
| title_full | Role of the lattice dynamics in La2-xBaxCuO4 superconductor based on DFT method |
| title_fullStr | Role of the lattice dynamics in La2-xBaxCuO4 superconductor based on DFT method |
| title_full_unstemmed | Role of the lattice dynamics in La2-xBaxCuO4 superconductor based on DFT method |
| title_short | Role of the lattice dynamics in La2-xBaxCuO4 superconductor based on DFT method |
| title_sort | role of the lattice dynamics in la2 xbaxcuo4 superconductor based on dft method |
| topic | cuprate superconductor lattice structure phase transition electron-phonon interaction |
| url | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-476&slc_lang=en&sid=1 |
| work_keys_str_mv | AT atavana roleofthelatticedynamicsinla2xbaxcuo4superconductorbasedondftmethod AT cambroschdraxl roleofthelatticedynamicsinla2xbaxcuo4superconductorbasedondftmethod AT makhavan roleofthelatticedynamicsinla2xbaxcuo4superconductorbasedondftmethod |