Doping effects on the electronic and structural properties of CoO2: An LSDA+U study

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dc.creatorZhang, Peihong
dc.creatorLuo, Weidong
dc.creatorCrespi, Vincent H.
dc.creatorCohen, Marvin L.
dc.creatorLouie, Steven G.
dc.date2004-03-29
dc.date.accessioned2026-07-07T02:57:20Z
dc.date.available2026-07-07T02:57:20Z
dc.descriptionA 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.
dc.description11 pages, 12 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0403704
dc.identifierhttp://arxiv.org/abs/cond-mat/0403704
dc.identifierPhys. Rev. B 70, 085108 (2004)
dc.identifierdoi:10.1103/PhysRevB.70.085108
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/23626
dc.subjectSuperconductivity
dc.subjectStrongly Correlated Electrons
dc.titleDoping effects on the electronic and structural properties of CoO2: An LSDA+U study
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