Renormalization from Density Functional Theory to Strong Coupling Models for the Electronic Structure of La2CuO4

Abstract

Strong coupling models for the electronic structure of La2CuO4 are derived in two successive stages of renormalization. First, a three-band Hubbard model is derived using a constrained density functional approach. Second, exact diagonalization studies of finite clusters within the three band Hubbard model are used to select and map the low energy spectra onto effective one-band Hamiltonians. At each stage, some observables are calculated and found to be in quantitative agreement with experiment. The final results suggest the following models to be adequate descriptions of the low energy scale dynamics: (1) a spin 1/2 Heisenberg model for the insulating case with nearest neighbor J≈130 meV; (2) a "t–t’–J" model with nearly identical parameters for the electron and hole doped cases.

This is a preview of subscription content, access via your institution.

References

  1. 1

    P.W. Anderson, et al., Phys. Rev. Lett. 58, 2790 (1987).

    CAS  Article  Google Scholar 

  2. 2

    V.J. Emery, Phys. Rev. Lett. 58, 3759 (1987).

    Article  Google Scholar 

  3. 3

    C.M. Varma, S. Schmitt-Rink, and E. Abrahams, Solid State Commun. 62, 681 (1987).

    CAS  Article  Google Scholar 

  4. 4

    F.C. Zhang and T.M. Rice, Phys. Rev. B 37, 3759 (1988).

    Article  Google Scholar 

  5. 5

    E.B. Stechel and D.R. Jennison, Phys. Rev. B 38, 4632 (1988).

    Article  Google Scholar 

  6. 6

    P.A. Lee, Phys. Rev. Lett. 63, 680 (1989).

    CAS  Article  Google Scholar 

  7. 7

    R.E. Cohen, W.E. Pickett, and H. Krakauer, Phys. Rev. Lett. 62, 831 (1989).

    CAS  Article  Google Scholar 

  8. 8

    L.F. Mattheiss, Phys. Rev. Lett. 58, 1028 (1987); J.Yu, A.J. Freeman, and J.-H. Xu, Phys. Rev. Lett. 58, 1035 (1987).

    CAS  Article  Google Scholar 

  9. 9

    M.S. Hybertsen, M. Schluter, and N.E. Christensen, Phys. Rev. B 39, 9028 (1989).

    Article  Google Scholar 

  10. 10

    A.K. McMahan, R.M. Martin and S. Satpathy, Phys. Rev. B 38, 6650 (1989).

    Google Scholar 

  11. 11

    D. van der Marel, et al., Phys. Rev. B 37, 5136 (1988).

    Article  Google Scholar 

  12. 12

    J. Humlicek, M. Garriga, and M. Cardona, Sol. Stat. Coram. 7, 589 (1988).

    Article  Google Scholar 

  13. 13

    R.R.P. Singh, et al., Phys. Rev. Lett. 62, 2736 (1989).

    CAS  Article  Google Scholar 

  14. 14

    The singlet is treated as a doubly occupied site for sign purposes. If it is treated as a vacancy in the “t—t’—J” model instead, then the signs of t, t ‘ are reversed from Eq. (3) for the hole case.

Download references

Author information

Affiliations

Authors

Corresponding author

Correspondence to Mark S. Hybertsen.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Hybertsen, M.S., Schluter, M., Stechel, E.B. et al. Renormalization from Density Functional Theory to Strong Coupling Models for the Electronic Structure of La2CuO4. MRS Online Proceedings Library 169, 19–22 (1989). https://doi.org/10.1557/PROC-169-19

Download citation