Three orbital model for the iron-based superconductors

The theoretical need to study the properties of the Fe-based high-T-c superconductors using reliable many-body techniques has highlighted the importance of determining what is the minimum number of orbital degrees of freedom that will capture the physics of these materials. While the shape of the Fermi surface (FS) obtained with the local-density approximation (LDA) can be reproduced by a two-orbital model, it has been argued that the bands that cross the chemical potential result from the strong hybridization of three of the Fe 3d orbitals. For this reason, a three orbital Hamiltonian for LaOFeAs obtained with the Slater-Koster formalism by considering the hybridization of the As p orbitals with the Fe d(xz), d(yz), and d(xy) orbitals is discussed here. This model reproduces qualitatively the FS shape and orbital composition obtained by LDA calculations for undoped LaOFeAs when four electrons per Fe are considered. Within a mean-field approximation, its magnetic and orbital properties in the undoped case are here described for intermediate values of J/U. Increasing the Coulomb repulsion U at zero temperature, four different regimes are obtained: (1) paramagnetic, (2) magnetic (pi, 0) spin order, (3) the same (pi, 0) spin order but now including orbital order, and finally (4) a magnetic and orbital ordered insulator. The spin-singlet pairing operators allowed by the lattice and orbital symmetries are also constructed. It is found that for pairs of electrons involving up to diagonal nearest-neighbors sites, the only fully gapped and purely intraband spin-singlet pairing operator is given by Delta(k)=f(k)Sigma(alpha)d(k,alpha,up arrow)d(-k,alpha,down arrow) with f(k) = 1 or cos k(x) cos k(y) which would arise only if the electrons in all different orbitals couple with equal strength to the source of pairing.