We investigate the electron density distribution and the stability of stripe phases in the realistic two-band model with hopping elements between eg orbitals at Ni sites on the square lattice, and compare these results with those obtained for the doubly degenerate Hubbard model with two equivalent orbitals and diagonal hopping. For both models we determine the stability regions of filled and half-filled stripe phases for increasing hole doping x = 2 − n in the range of x < 0.4, using Hartree-Fock approximation for large clusters. In the parameter range relevant to the nickelates, we obtain the most stable diagonal stripe structures with filling of nearly one hole per atom, as observed experimentally. In contrast, for the doubly degenerate Hubbard model the most stable stripes are somewhat reminiscent of the cuprates, with half-filled atoms at the domain wall sites. This difference elucidates the crucial role of the off-diagonal eg hopping terms for the stripe formation in La2−xSrxNiO4. The influence of crystal field is discussed as well.
I. STRIPE PHASES IN NICKELATESStripe phases are one of the most exciting phenomena of modern condensed matter physics. They have been observed in a variety of systems, including nickelates, 1,2,3,4,5,6,7,8 cuprates, 9,10,11,12,13,14,15 and manganites. 16,17,18 Among them, layered La 2−x Sr x CuO 4 (LSCO), La 2−x−y Nd y Sr x CuO 4 (Nd-LSCO), La 2−x Sr x NiO 4 (LSNO), and La 2 NiO 4+δ (LNO) compounds play plausibly the most prominent role. However the similarity between them is superficial only, and the stripes in the cuprates differ from the stripes in the nickelates in many respects. For instance, they are dynamical in the former, and static in the latter. In addition, in Nd-LSCO 9,10,11,12,13,14 and LSCO, 15 one finds the so-called half-filled stripes, with the density of one doped hole per two atoms along the domain wall (DW). In contrast, it is clear from a variety of experiments that magnetic states within doped NiO 2 planes of the nickelates are filled stripes with density of one doped hole per one atom in a DW. 1,2,3,4,5,6,7,8 The question of filling is not the only difference between the nickelate and cuprate stripes, however. Neutron diffraction measurements performed on Nd-LSCO revealed that magnetic peaks are displaced from the antiferromagnetic (AF) maximum at Q AF = π(1, 1) to the points Q s = π(1 ± 2ǫ, 1) and Q s = π(1, 1 ± 2ǫ) and the shift ǫ depends linearly on hole doping x for x < 1/8, while it is almost constant at higher doping. These values correspond to a superposition of vertical (01) and horizontal (10) DWs. The essentially identical modulation and doping dependence of ǫ was observed in superconducting crystals of LSCO with x > 0.05. Conversely, experiments on LSNO established that spin order is characterized by the wave vectors Q s = π(1 ± ǫ, 1 ± ǫ) with ǫ ≃ x for x < 1/3, corresponding to a constant charge of one hole/Ni ion along a diagonal DW, in agreement with the predictions made in the pioneering works by Zaanen and Gunnarsson 19 and others, 20,21,...