Evidence for the Coexistence of Anisotropic Superconducting Gap and Nonlocal Effects in the Non-magnetic Superconductor LuNi2B2C

A study of the dependence of the heat capacity Cp(alpha) on field angle in LuNi2B2C reveals an anomalous disorder effect. For pure samples, Cp(alpha) exhibits a fourfold variation as the field H < Hc2 is rotated in the [001] plane, with minima along (alpha = 0). A slightly disordered sample, however, develops anomalous secondary minima along for H > 1 T, leading to an 8-fold pattern. The anomalous pattern is discussed in terms of coexisting superconducting gap anisotropy and non-local effects.Comment: 5 pages, 4 figure

Renormalisation and fixed points in Hilbert Space

The energies of low-lying bound states of a microscopic quantum many-body system of particles can be worked out in a reduced Hilbert space. We present here and test a specific non-perturbative truncation procedure. We also show that real exceptional points which may be present in the spectrum can be identified as fixed points of coupling constants in the truncation procedure.Comment: 4 pages, 1 tabl

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

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

Many-body perturbation calculation of spherical nuclei with a separable monopole interaction: I. Finite nuclei

We present calculations of ground state properties of spherical, doubly closed-shell nuclei from $^{16}$O to $^{208}$Pb employing the techniques of many-body perturbation theory using a separable density dependent monopole interaction. The model gives results in Hartree-Fock order which are of similar quality to other effective density-dependent interactions. In addition, second and third order perturbation corrections to the binding energy are calculated and are found to contribute small, but non-negligible corrections beyond the mean-field result. The perturbation series converges quickly, suggesting that this method may be used to calculate fully correlated wavefunctions with only second or third order perturbation theory. We discuss the quality of the results and suggest possible methods of improvement.Comment: 20 Pages, 11 figure

Comparison of techniques for computing shell-model effective operators

Different techniques for calculating effective operators within the framework of the shell model using the same effective interaction and the same excitation spaces are presented. Starting with the large-basis no-core approach, we compare the time-honored perturbation-expansion approach and a model-space truncation approach. Results for the electric quadrupole and magnetic dipole operators are presented for $^6$Li. The convergence trends and dependence of the effective operators on differing excitation spaces and Pauli Q-operators is studied. In addition, the dependence of the electric-quadrupole effective charge on the harmonic-oscillator frequency and the mass number, for A=5,6, is investigated in the model-space truncation approach.Comment: 18 pages. REVTEX. 4 PostScript figure

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

The Upper Critical Field in Disordered Two-Dimensional Superconductors

We present calculations of the upper critical field in superconducting films as a function of increasing disorder (as measured by the normal state resistance per square). In contradiction to previous work, we find that there is no anomalous low-temperature positive curvature in the upper critical field as disorder is increased. We show that the previous prediction of this effect is due to an unjustified analytical approximation of sums occuring in the perturbative calculation. Our treatment includes both a careful analysis of first-order perturbation theory, and a non-perturbative resummation technique. No anomalous curvature is found in either case. We present our results in graphical form.Comment: 11 pages, 8 figure

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