No abstract

In this paper we explore the magnetic and orbital properties closely related to a tetragonal-orthorhombic structural phase transition in iron pnictides based on both two-and five-orbital Hubbard models. The electron-lattice coupling, which interplays with electronic interaction, is self-consistently treated. Our results reveal that the orbital polarization stabilizes the spin density wave (SDW) order in both tetragonal and orthorhombic phases. However, the ferro-orbital density wave (F-ODW) only occurs in the orthorhombic phase rather than in the tetragonal one. Magnetic moments of Fe are small in the intermediate Coulomb interaction region for the striped antiferromangnetic phase in the realistic five orbital model. The anisotropic Fermi surface in the SDW/ODW orthorhombic phase is well in agreement with the recent angle-resolved photoemission spectroscopy experiments. These results suggest a scenario that the magnetic phase transition is driven by the ODW order mainly arising from the electron-lattice coupling.

Competition of crystal field splitting and Hund's rule coupling in magnetic metal-insulator transitions of halffilled two-orbital Hubbard model is investigated by multi-orbital slave-boson mean field theory. We show that with the increase of Coulomb correlation, the system firstly transits from a paramagnetic (PM) metal to a Néel antiferromagnetic (AFM) Mott insulator, or a nonmagnetic orbital insulator, depending on the competition of crystal field splitting and the Hund's rule coupling. The different AFM Mott insulator, PM metal and orbital insulating phase are none, partially and fully orbital polarized, respectively. For a small J H and a finite crystal field, the orbital insulator is robust. Although the system is nonmagnetic, the phase boundary of the orbital insulator transition obviously shifts to the small U regime after the magnetic correlations is taken into account. These results demonstrate that large crystal field splitting favors the formation of the orbital insulating phase, while large Hund's rule coupling tends to destroy it, driving the low-spin to high-spin transition.