Physics – Condensed Matter – Superconductivity
Scientific paper
2004-03-29
Phys. Rev. B 70, 085108 (2004)
Physics
Condensed Matter
Superconductivity
11 pages, 12 figures
Scientific paper
10.1103/PhysRevB.70.085108
A systematic LSDA+U study of doping effects on the electronic and structural properties of single layer CoO2 is presented. Undoped CoO2 is a charge transfer insulator within LSDA+U and a metal with a high density of states (DOS) at the Fermi level within LSDA. (CoO2)$^{1.0-}$, on the other hand, is a band insulator with a gap of 2.2 eV. Systems with fractional doping are metals if no charge orderings are present. Due to the strong interaction between the doped electron and other correlated Co d electrons, the calculated electronic structure of (CoO2)$^{x-}$ depends sensitively on the doping level x. Zone center optical phonon energies are calculated under the frozen phonon approximation and are in good agreement with measured values. Softening of the $E_g$ phonon at doping x ~0.25 seems to indicate a strong electron-phonon coupling in this system. Possible intemediate spin states of Co ions, Na ordering, as well as magnetic and charge orderings in this system are also discussed.
Cohen Marvin L.
Crespi Vincent H.
Louie Steven G.
Luo Weidong
Zhang Peihong
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