Correlation Effects in the Triangular Lattice Single-band System Li_xNbO_2

Details Correlation Effects in the Triangular Lattice Single-band System Li_xNbO_2 Correlation Effects in the Triangular Lattice Single-band System Li_xNbO_2

2007-07-31

arxiv.org/abs/0707.4653v1

Phys. Rev. B 76, 144513 (2007).

Physics

Condensed Matter

Superconductivity

9 pages, 7 figures

Scientific paper

10.1103/PhysRevB.76.144513

Superconductivity in hole-doped Li_xNbO_2 has been reported with T_c ~ 5 K in the range 0.45 < x < 0.8. The electronic structure is based on a two-dimensional triangular Nb lattice. The strong trigonal crystal field results in a single Nb d(z^2) band isolated within a wide gap, leading to a single-band triangular lattice system. The isolated, partially filled band has a width W=1.5 eV with dominant second neighbor hopping. To identify possible correlation effects, we apply DMFT(QMC) using on-site Coulomb repulsion U=0-3 eV, and check selected results using determinant QMC. For U as small as 1 eV, the single particle spectrum displays a robust lower Hubbard band, suggesting the importance of correlation effects in Li_xNbO_2 even for U < W. At half-filling (x=0), a Mott transition occurs at U_c ~ 1.5 eV. Coupling between the O A_g phonon displacement and correlation effects is assessed.

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