Doping effects on the electronic and structural properties of CoO 2: An LSDA + U study

Peihong Zhang; Weidong Luo; Vincent H. Crespi; Marvin L. Cohen; Steven G. Louie

doi:10.1103/PhysRevB.70.085108

Doping effects on the electronic and structural properties of CoO ₂: An LSDA + U study

Peihong Zhang, Weidong Luo, Vincent H. Crespi, Marvin L. Cohen, Steven G. Louie

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Abstract

A systematic local spin density approximation (LSDA) + U study of doping effects on the electronic and structural properties of single layer CoO ₂ 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 intermediate spin states of Co ions, Na ordering, as well as magnetic and charge orderings in this system are also discussed.

Original language	English (US)
Article number	085108
Pages (from-to)	085108-1-085108-13
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	70
Issue number	8
DOIs	https://doi.org/10.1103/PhysRevB.70.085108
State	Published - Aug 2004

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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title = "Doping effects on the electronic and structural properties of CoO 2: An LSDA + U study",

abstract = "A systematic local spin density approximation (LSDA) + U study of doping effects on the electronic and structural properties of single layer CoO 2 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 Eg phonon at doping x ∼ 0.25 seems to indicate a strong electron-phonon coupling in this system. Possible intermediate spin states of Co ions, Na ordering, as well as magnetic and charge orderings in this system are also discussed.",

author = "Peihong Zhang and Weidong Luo and Crespi, {Vincent H.} and Cohen, {Marvin L.} and Louie, {Steven G.}",

note = "Funding Information: This work was supported by National Science Foundation Grant Nos. DMR-0087088, Grant No. DMR-0213623 through the Center of Materials Simulation and Office of Energy Research, Office of Basic Energy Sciences, Materials Sciences Division of the U.S. Department of Energy under Contract No. DE-AC03-76SF00098. Computational Resources were provided by NPACI, MRSEC, and NERSC.",

year = "2004",

month = aug,

doi = "10.1103/PhysRevB.70.085108",

language = "English (US)",

volume = "70",

pages = "085108--1--085108--13",

journal = "Physical Review B - Condensed Matter and Materials Physics",

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publisher = "American Physical Society",

number = "8",

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T1 - Doping effects on the electronic and structural properties of CoO 2

T2 - An LSDA + U study

AU - Zhang, Peihong

AU - Luo, Weidong

AU - Crespi, Vincent H.

AU - Cohen, Marvin L.

AU - Louie, Steven G.

N1 - Funding Information: This work was supported by National Science Foundation Grant Nos. DMR-0087088, Grant No. DMR-0213623 through the Center of Materials Simulation and Office of Energy Research, Office of Basic Energy Sciences, Materials Sciences Division of the U.S. Department of Energy under Contract No. DE-AC03-76SF00098. Computational Resources were provided by NPACI, MRSEC, and NERSC.

PY - 2004/8

Y1 - 2004/8

N2 - A systematic local spin density approximation (LSDA) + U study of doping effects on the electronic and structural properties of single layer CoO 2 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 Eg phonon at doping x ∼ 0.25 seems to indicate a strong electron-phonon coupling in this system. Possible intermediate spin states of Co ions, Na ordering, as well as magnetic and charge orderings in this system are also discussed.

AB - A systematic local spin density approximation (LSDA) + U study of doping effects on the electronic and structural properties of single layer CoO 2 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 Eg phonon at doping x ∼ 0.25 seems to indicate a strong electron-phonon coupling in this system. Possible intermediate spin states of Co ions, Na ordering, as well as magnetic and charge orderings in this system are also discussed.

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Doping effects on the electronic and structural properties of CoO ₂: An LSDA + U study

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