Session P39: Focus Session: Superconductivity-Theory and Computation (Mainly First Principles)

11:15 AM–2:03 PM, Wednesday, March 15, 2006
Baltimore Convention Center - 342

Sponsoring Units: DCOMP DCMP
Chair: Ole Andersen, Max Planck Institute

Abstract ID: BAPS.2006.MAR.P39.10

Abstract: P39.00010 : First-Principles Construction of the Zhang-Rice singlet: Role of the apical oxygen in the mobility of the doped hole.

1:27 PM–1:39 PM

Preview Abstract

Authors:

  Wei Ku
  Wei-Guo Yin
    (Condensed Matter Physics \& Materials Science Department, Brookhaven National Laboratory, Upton, NY 11973)

The Zhang-Rice singlet (ZRS) has been well accepted as the most relevant low-energy states in high $T_c$ cuprates. Based on a novel Wannier state analysis [1] of the LDA+$U$ electronic structure, a realistic ZRS is constructed from properly orthogonalized local Cu $d_{x^2-y^2}$ and symmetric combination of O-p states ($p^{(s)}$), leading to a realistic derivation of low-energy effective t-t'- t''-J Hamiltonian. Interestingly, symmetrized apical oxygen $p_z$ orbital with the Cu $d_{z^2}$ symmetry is found to be close to the ZRS in energy (~0.7 eV) and thus significantly facilitates the hopping to the second and third nearest neighbors. [1] W.-G. Yin, D. Volja, and W. Ku, cond-mat/0509075.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.P39.10