Generalized One-Band Model Based on Zhang-Rice Singlets for Tetragonal CuO

Abstract

Tetragonal CuO (T-CuO) has attracted attention because of its structure similar to that of the cuprates. It has been recently proposed as a compound whose study can give an end to the long debate about the proper microscopic modeling for cuprates. In this work, we rigorously derive an effective one-band generalized t-J model for T-CuO, based on orthogonalized Zhang-Rice singlets, and make an estimative calculation of its parameters, based on previous ab initio calculations. By means of the self-consistent Born approximation, we then evaluate the spectral function and the quasiparticle dispersion for a single hole doped in antiferromagnetically ordered half filled T-CuO. Our predictions show very good agreement with angle-resolved photoemission spectra and with theoretical multiband results. We conclude that a generalized t-J model remains the minimal Hamiltonian for a correct description of single-hole dynamics in cuprates.

Calculation of the four-spin cyclic exchange in cuprates

“…23 It shows that ∆E MBZB increases as ∆ decreases as expected, and the order of magnitude of the splitting agrees with that measured in several compounds. 5 In any case, this is an expensive calculation and if a simpler calculation of J 4c were available, this term could be introduced in spin models or successful generalized t − J models, [24][25][26][27] which have a much smaller Hilbert space for the same cluster size and can be attacked with other techniques. [27][28][29][30] In this work we report on two analytical results for the four-spin cyclic exchange and the magnon splitting starting from the three-band Hubbard model for infinite Cu (U d ) and O (U p ) on-site Coulomb repulsions and zero O-O hopping t pp : perturbation theory in the Cu-O hopping t pd up to order eight and exact solution of a Cu 4 O 4 plaquette.…”

Magnon-assisted dynamics of a hole doped in a cuprate superconductor

“…The derivation of this one-band Hamiltonian and the calculation of its parameters follow the procedure detailed in the supplemental material of Ref. 25, here generalized to include the effect of second nearestneighbor O hopping t pp . The contribution of this term for a hopping τ R between sites at a distance R = (x, y) becomes:…”

“…The contribution of the other terms of H sf to the different terms of H GtJ has been described in detail before. 25 . The resulting parameters of H GtJ are, taking J = 0.15 eV as the unit of energy, t 1 = 1.921, t 2 = −0.371, t 3 = 0.592.…”

“…20 to an H GtJ without adjustable parameters, extending to Z QP the procedure we used before for T-CuO. 25 The resulting H GtJ is solved using the state of the art self-consistent Born approximation (SCBA). We obtain results in agreement with experiment for both E QP and Z QP .…”

Magnetic order of tetragonal CuO ultrathin films

“…In this material, CuO 6 octahedra forms two-dimensional CuO planes with both edge-and corner-sharing Cu-O bonds that are stacked along the crystal c-axis. At variance with the CuO 2 cuprate layers, oxygen ions do not bridge nearest neighbor (NN) but next-NN copper ions [6]- [7]. The electronic structure of T-CuO is determined by the properties of its 2D edge-sharing lattice planes, each conceptually built from two interpenetrating corner-sharing sub-lattices, with lattice parameters typical of HTSCs and 180° Cu-O-Cu bonds.…”