Ab initio systematic determination of the t–j effective hamiltonian parameters for superconducting cu-oxides
A method for variationally computing the electron transfer integral t and the magnetic
coupling constant J within a unified theoretical framework is reported. The method is used to
estimate these quantities for the high-Tc La2CuO4 superconductor allowing for an ab initio
determination of the Zhang and Rice t–J single-band effective Hamiltonian. It is shown that
by using a suitable configuration interaction (CI) space, the magnetic coupling can be
rationally and quantitatively determined. On the other hand, the analysis of the final CI …
coupling constant J within a unified theoretical framework is reported. The method is used to
estimate these quantities for the high-Tc La2CuO4 superconductor allowing for an ab initio
determination of the Zhang and Rice t–J single-band effective Hamiltonian. It is shown that
by using a suitable configuration interaction (CI) space, the magnetic coupling can be
rationally and quantitatively determined. On the other hand, the analysis of the final CI …