Magnetic Phase Transition of the Perovskite-type Ti Oxides

Properties and mechanism of the magnetic phase transition of the perovskite-type Ti oxides, which is driven by the Ti-O-Ti bond angle distortion, are studied theoretically by using the effective spin and pseudo-spin Hamiltonian with strong Coulomb repulsion. It is shown that the A-type antiferromagnetic(AFM(A)) to ferromagnetic(FM) phase transition occurs as the Ti-O-Ti bond angle is decreased. Through this phase transition, the orbital state is hardly changed so that the spin-exchange coupling along the c-axis changes nearly continuously from positive to negative and takes approximately zero at the phase boundary. The resultant strong two-dimensionality in the spin coupling causes a rapid suppression of the critical temperature as is observed experimentally.Comment: 9 pages, 5 figure

A Quantum Monte Carlo Method and Its Applications to Multi-Orbital Hubbard Models

We present a framework of an auxiliary field quantum Monte Carlo (QMC) method for multi-orbital Hubbard models. Our formulation can be applied to a Hamiltonian which includes terms for on-site Coulomb interaction for both intra- and inter-orbitals, intra-site exchange interaction and energy differences between orbitals. Based on our framework, we point out possible ways to investigate various phase transitions such as metal-insulator, magnetic and orbital order-disorder transitions without the minus sign problem. As an application, a two-band model is investigated by the projection QMC method and the ground state properties of this model are presented.Comment: 10 pages LaTeX including 2 PS figures, to appear in J.Phys.Soc.Jp

Simple approximation for the starting-energy-independent two-body effective interaction with applications to 6Li

We apply the Lee-Suzuki iteration method to calculate the linked-folded diagram series for a new Nijmegen local NN potential. We obtain an exact starting-energy-independent effective two-body interaction for a multi-shell, no-core, harmonic-oscillator model space. It is found that the resulting effective-interaction matrix elements can be well approximated by the Brueckner G-matrix elements evaluated at starting energies selected in a simple way. These starting energies are closely related to the energies of the initial two-particle states in the ladder diagrams. The ``exact'' and approximate effective interactions are used to calculate the energy spectrum of 6Li in order to test the utility of the approximate form.Comment: 15 text pages and 2 PostScript figures (available upon request). University of Arizona preprint, Number unassigne

Origin of G-type Antiferromagnetism and Orbital-Spin Structures in LaTiO3{\rm LaTiO}_3

The possibility of the $D_{3d}$ distortion of ${\rm TiO}_6$ octahedra is examined theoretically in order to understand the origin of the G-type antiferromagnetism (AFM(G)) and experimentally observed puzzling properties of ${\rm LaTiO}_3$. By utilizing an effective spin and pseudospin Hamiltonian with the strong Coulomb repulsion, it is shown that AFM(G) state is stabilized through the lift of the $t_{2g}$-orbital degeneracy accompanied by a tiny $D_{3d}$-distortion . The estimated spin-exchange interaction is in agreement with that obtained by the neutron scattering. Moreover, the level-splitting energy due to the distortion can be considerably larger than the spin-orbit interaction even when the distortion becomes smaller than the detectable limit under the available experimental resolution. This suggests that the orbital momentum is fully quenched and the relativistic spin-orbit interaction is not effective in this system, in agreement with recent neutron-scattering experiment.Comment: 9 pages, 6 figure

How chemistry controls electron localization in 3d1 perovskites: A Wannier-function study

In the series of 3d1 t2g perovskites, SrVO3--CaVO3--LaTiO3--YTiO3 the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and LaTiO3. By defining a low-energy Hubbard Hamiltonian in the basis of Wannier functions for the t2g LDA band and solving it in the single-site DMFT approximation, it was recently shown[1] that simultaneously with the Mott transition there occurs a strong suppression of orbital fluctuations due to splitting of the t2g levels. The present paper reviews and expands this work, in particular in the direction of exposing the underlying chemical mechanisms by means of ab initio LDA Wannier functions generated with the NMTO method. The Wannier functions for the t2g band exhibit covalency between the transition-metal t2g, the large cation-d, and the oxygen-p states; this covalency, which increases along the series, turns out to be responsible not only for the splittings of the t2g levels, but also for non-cubic perturbations of the hopping integrals, both of which are decisive for the Mott transition. We find good agreement with the optical and photoemission spectra, with the crystal-field splittings and orbital polarizations recently measured for the titanates, and with the metallization volume for LaTiO3. The metallization volume for YTiO3 is predicted. Using super-exchange theory, we reproduce the observed magnetic orders in LaTiO3 and YTiO3, but the results are sensitive to detail, in particular for YTiO3 which, without the Jahn-Teller distortion, would be AFM C- or A-type, rather than FM. Finally, we show that it possible to unfold the orthorhombic t2g LDA bandstructure to a pseudocubic zone. In this zone, the lowest band is separated from the two others by a direct gap and has a width, W_I, which is significantly smaller than that, W, of the entire t2g band. The progressive GdFeO3-type distortion favours electron localization by decreasing W, by increasing the splitting of the t2g levels and by decreasing W_I. Our conclusions concerning the roles of GdFeO3-type and JT distortions agree with those of Mochizuki and Imada [2].Comment: Published version, final. For high resolution figures see http://www.fkf.mpg.de/andersen/docs/pub/abstract2004+/pavarini_02.pd

Renormalization of Hamiltonian Field Theory; a non-perturbative and non-unitarity approach

Renormalization of Hamiltonian field theory is usually a rather painful algebraic or numerical exercise. By combining a method based on the coupled cluster method, analysed in detail by Suzuki and Okamoto, with a Wilsonian approach to renormalization, we show that a powerful and elegant method exist to solve such problems. The method is in principle non-perturbative, and is not necessarily unitary.Comment: 16 pages, version shortened and improved, references added. To appear in JHE

Magnetic and Orbital States and Their Phase Transition of the Perovskite-Type Ti Oxides: Strong Coupling Approach

The properties and mechanism of the magnetic phase transition of the perovskite-type Ti oxides, which is driven by the Ti-O-Ti bond angle distortion, are studied theoretically by using the effective spin and pseudospin Hamiltonian with strong Coulomb repulsion. It is shown that the A-type antiferromagnetic (AFM(A)) to ferromagnetic (FM) phase transition occurs as the Ti-O-Ti bond angle is decreased. Through this phase transition, the orbital state changes only little whereas the spin-exchange coupling along the c-axis is expected to change from positive to negative nearly continuously and approaches zero at the phase boundary. The resultant strong two-dimensionality in the spin coupling causes rapid suppression of the critical temperature, as observed experimentally. It may induce large quantum fluctuations in this region.Comment: 13 pages, 15 figure

Towards a Tetravalent Chemistry of Colloids

We propose coating spherical particles or droplets with anisotropic nano-sized objects to allow micron-scale colloids to link or functionalize with a four-fold valence, similar to the sp3 hybridized chemical bonds associated with, e.g., carbon, silicon and germanium. Candidates for such coatings include triblock copolymers, gemini lipids, metallic or semiconducting nanorods and conventional liquid crystal compounds. We estimate the size of the relevant nematic Frank constants, discuss how to obtain other valences and analyze the thermal distortions of ground state configurations of defects on the sphere.Comment: Replaced to improve figures. 4 figures Nano Letter

Metal insulator transition in TlSr2CoO5 from orbital degeneracy and spin disproportionation

To describe the metal insulator transition in the new oxide TlSr2CoO5 we investigate its electronic structure by LDA and model Hartree-Fock calculations. Within LDA we find a homogeneous metallic and ferromagnetic ground state, but when including the Coulomb interaction more explicitly within the Hartree-Fock approximation, we find an insulating state of lower energy with both spin and orbital order. We also interpret our results in terms of a simple model.Comment: 8 pages, 9 figure

Charge-transfer metal-insulator transitions in the spin-one-half Falicov-Kimball model

The spin-one-half Falicov-Kimball model is solved exactly on an infinite-coordination-number Bethe lattice in the thermodynamic limit. This model is a paradigm for a charge-transfer metal-insulator transition where the occupancy of localized and delocalized electronic orbitals rapidly changes at the metal-insulator transition (rather than the character of the electronic states changing from insulating to metallic as in a Mott-Hubbard transition). The exact solution displays both continuous and discontinuous (first-order) transitions.Comment: 22 pages including 4 figures(eps), RevTe