Abstract
Electron-phonon (e-ph) renormalization effects in a model cuprate system CaCuO2 are studied by employing density functional theory based methods. Whereas calculations based on the local spin-density approximation (LSDA) predicts negligible e-ph coupling effects of the half-breathing Cu-O bond stretching mode, the inclusion of a screened on-site Coulomb interaction (U) in the LSDA+U calculations greatly enhances the e-ph coupling strength of this mode. The full-breathing mode, on the other hand, shows a much weaker e-ph renormalization effect.
| Original language | English |
|---|---|
| Article number | 067005 |
| Journal | Physical Review Letters |
| Volume | 98 |
| Issue number | 6 |
| DOIs | |
| State | Published - Feb 7 2007 |
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