Abstract
Ab-initio electronic band structure calculations are presented for the perovskite La2CuO4 and for this material doped with Sr for a supercell of composition La3SrCu2O8. This material is close to the high Tc superconductor La2-xSrxCuO4 discovered recently. The Sr doping gives rise to strong valence fluctuations. We discuss the effect of the valence fluctuations on the stability of the lattice, indicating a small value of U and enhancing the electron-phonon coupling λ, mainly by a mechanism of incipient peroxide formation.
Original language | English |
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Pages (from-to) | 451-456 |
Number of pages | 6 |
Journal | Solid State Communications |
Volume | 63 |
Issue number | 6 |
DOIs | |
State | Published - Aug 1987 |