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The phenomenon of self-assembly of constituent elements to form molecules at low temperatures appears ubiquitously in transition metal compounds with orbital degrees of freedom. Recent progress in local structure studies using synchrotron radiation x-rays is shifting the interest in structural studies in such molecule-forming systems from the low-temperature ordered phase to the short-range order that appears like a precursor at high temperatures. In this study, we discuss both experimentally and theoretically the relationship between the trimer structure that appears in the layered LiV$X_2$ ($X$ = O, S, Se) system with a two-dimensional triangular lattice of vanadium and the zigzag chain-like local structure that appears near the phase transition boundary where molecular formation occurs. The vanadium trimerization that persistently appears in both low-temperature phases of LiVO$_2$ and LiVS$_2$ disappears in LiVSe$_2$, and a regular triangular lattice is thought to be realized in LiVSe$_2$, but this study reveals that the zigzag chain local distortion appears with a finite correlation length. This zigzag chain state local distortions are similar to the motif of local distortions in the high-temperature phase of LiVS$_2$, indicating that the local distortions are persistent away from the trimer phase transition boundary. On the other hand, it is concluded that the zigzag chain order appearing in LiVSe$_2$ is more stable than that in LiVS$_2$ in terms of the temperature variation of atomic displacement and correlation length. The zigzag chain order is considered to be competitive with the trimer order appearing in the LiV$X_2$ system. In this paper, we discuss the similarities and differences between the parameters that stabilize these electronic phases and the local distortions that appear in other molecular formation systems.

In this study, we present a rutile-related material, LiMoO2, that becomes a cluster magnet and exhibits a spin singlet formation on a preformed molybdenum dimer upon cooling. Unlike ordinary cluster magnets, the atomic dyz orbital robustly survives despite the formation of molecular orbitals, thereby affecting the magnetic properties of the selected material. Such hybrid cluster magnets with the characters of molecular and atomic orbitals realize multiple independent spins on an isolated cluster, leading to an ideal platform to study the isolated spin dimers physics., Comment: 6 pages, 4 figures

We discuss herein the emergence of a large entropy change in metallic Li0.33VS2 derived from the orbitally assisted loose {\sigma} bond formation. Comprehensive structural studies based on synchrotron x-ray and neutron diffraction analyses clarify the fabrication of ribbon chains at 375 K, consisting of multiple three-centered two-electron {\sigma} bonds based on the viewpoint of local chemical bonding. Although the metallic conductivity persists down to the lowest temperature measured, exceptionally large entropy change as a metal, as much as {\Delta}S = 6.6 J/mol K, appears at the transition. Emergence of a large entropy change in a metallic state expects us the possible novel functional materials, such as a heat-storage material with rapid thermal response., Comment: 6 pages, 4 figures, to be published in Phys. Rev. B: Rapid Communications

We analyze the measured optical conductivity spectra using the density-functional-theory-based electronic structure calculation and density-matrix renormalization group calculation of an effective model. We show that, in contrast to a conventional description, the Bose-Einstein condensation of preformed excitons occurs in Ta$_2$NiSe$_5$, despite the fact that a noninteracting band structure is a band-overlap semimetal rather than a small band-gap semiconductor. The system above the transition temperature is therefore not a semimetal, but rather a state of preformed excitons with a finite band gap. A novel insulator state caused by the strong electron-hole attraction is thus established in a real material., Comment: 5 pages, 4 figures, Supplemental Material

Using the density-functional-theory based electronic structure calculations, we study the electronic state of recently discovered mixed-valent manganese oxides $A$Mg$_4$Mn$_6$O$_{15}$ ($A=$ K, Rb, Cs), which are fully spin-polarized ferromagnetic insulators with a cubic crystal structure. We show that the system may be described as a three-dimensional arrangement of the one-dimensional chains of a $2p$ orbital of O and a $3d$ orbital of Mn running along the three axes of the cubic lattice. We thereby argue that in the ground state the chains are fully spin polarized due to the double-exchange mechanism and are distorted by the Peierls mechanism to make the system insulating., Comment: 5 pages, 5 figures

The origin of successive phase transitions observed in the layered perovskite $\alpha$-Sr$_2$CrO$_4$ is studied by the density-functional-theory-based electronic structure calculation and mean-field analysis of the proposed low-energy effective model. We find that, despite the fact that the CrO$_6$ octahedron is elongated along the $c$-axis of the crystal structure, the crystal-field level of nondegenerate $3d_{xy}$ orbitals of the Cr ion is lower in energy than that of doubly degenerate $3d_{yz}$ and $3d_{xz}$ orbitals, giving rise to the orbital degrees of freedom in the system with a $3d^2$ electron configuration. We show that the higher (lower) temperature phase transition is caused by the ordering of the orbital (spin) degrees of freedom., Comment: 5 pages, 5 figures; J. Phys. Soc. Jpn., in press

Density-functional-theory-based electronic structure calculations are made to consider the novel electronic states of Ru-pnictides RuP and RuAs where the intriguing phase transitions and superconductivity under doping of Rh have been reported. We find that there appear nearly degenerate flat bands just at the Fermi level in the high-temperature metallic phase of RuP and RuAs; the flat-band states come mainly from the $4d_{xy}$ orbitals of Ru ions and the Rh doping shifts the Fermi level just above the flat bands. The splitting of the flat bands caused by their electronic instability may then be responsible for the observed phase transition to the nonmagnetic insulating phase at low temperatures. We also find that the band structure calculated for RuSb resembles that of the doped RuP and RuAs, which is consistent with experiment where superconductivity occurs in RuSb without Rh doping., Comment: 9 pages, 5 figures, to appear in Physics Procedia (Proceedings of ICM2015-Barcelona)

We show that finite temperature variational cluster approximation (VCA) calculations on an extended Falicov-Kimball model can reproduce angle-resolved photoemission spectroscopy (ARPES) results on Ta2NiSe5 across a semiconductor-to-semiconductor structural phase transition at 325 K. We demonstrate that the characteristic temperature dependence of the flat-top valence band observed by ARPES is reproduced by the VCA calculation on the realistic model for an excitonic insulator only when the strong excitonic fluctuation is taken into account. The present calculations indicate that Ta2NiSe5 falls in the Bose-Einstein condensation regime of the excitonic insulator state., Comment: 21 pages(5 figures)

We have studied the nature of the three-dimensional multi-band electronic structure in the twodimensional triangular lattice Ir1-xPtxTe2 (x=0.05) superconductor using angle-resolved photoemission spectroscopy (ARPES), x-ray photoemission spectroscopy (XPS) and band structure calculation. ARPES results clearly show a cylindrical (almost two-dimensional) Fermi surface around the zone center. Near the zone boundary, the cylindrical Fermi surface is truncated into several pieces in a complicated manner with strong three-dimensionality. The XPS result and the band structure calculation indicate that the strong Te 5p-Te 5p hybridization between the IrTe2 triangular lattice layers is responsible for the three-dimensionality of the Fermi surfaces and the intervening of the Fermi surfaces observed by ARPES., Comment: 5 pages, 4 figures

We report an angle-resolved photoemission spectroscopy (ARPES) study on a triangular lattice superconductor Ir$_{1-x}$Pt$_{x}$Te$_2$ in which the Ir-Ir or Te-Te bond formation, the band Jahn-Teller effect, and the spin-orbit interaction are cooperating and competing with one another. The Fermi surfaces of the substituted system are qualitatively similar to the band structure calculations for the undistorted IrTe$_2$ with an upward chemical potential shift due to electron doping. A combination of the ARPES and the band structure calculations indicates that the Te $5p$ spin-orbit interaction removes the $p_x/p_y$ orbital degeneracy and induces $p_x \pm ip_y$ type spin-orbit coupling near the A point. The inner and outer Fermi surfaces are entangled by the Te $5p$ and Ir $5d$ spin-orbit interactions which may provide exotic superconductivity with singlet-triplet mixing., Comment: 10 pages, 4 figures

Using exact numerical techniques we investigate the nature of excitonic (electron-hole) bound states and the development of exciton coherence in the one-dimensional half-filled extended Falicov-Kimball model. The ground-state phase diagram of the model exhibits, besides band insulator and staggered orbital ordered phases, an excitonic insulator (EI) with power-law correlations. The criticality of the EI state shows up in the von Neumann entropy. The anomalous spectral function and condensation amplitude provide the binding energy and coherence length of the electron-hole pairs which, on their part, point towards a Coulomb interaction driven crossover from BCS-like electron-hole pairing fluctuations to tightly bound excitons. We show that while a mass imbalance between electrons and holes does not affect the location of the BCS-BEC crossover regime it favors staggered orbital ordering to the disadvantage of the EI. Within the BEC regime the quasiparticle dispersion develops a flat valence-band top in accord with the experimental finding for Ta$_2$NiSe$_5$., Comment: 5 pages, 4 figures, final version

We report on small-cluster exact-diagonalization calculations which prove the formation of electron-hole pairs (excitons) as prerequisite for spontaneous interlayer phase coherence in bilayer systems described by the extended Falicov-Kimball model. Evaluating the anomalous Green's function and momentum distribution function of the pairs, and thereby analyzing the dependence of the exciton binding energy, condensation amplitude, and coherence length on the Coulomb interaction strength, we demonstrate a crossover between a BCS-like electron-hole pairing transition and a Bose-Einstein condensation of tightly bound preformed excitons. We furthermore show that a mass imbalance between electrons and holes tends to suppress the condensation of excitons., Comment: 6 pages, 5 figures, to appear in Phys. Rev. B

We study the effects of electron correlations on the topological phase transition in the Bernevig-Hughes-Zhang model using the variational cluster approach where the short-range spatial correlations are taken into account exactly. We calculate the spin Chern number and local magnetic moment to show that the topologically nontrivial antiferromagnetic order exists and that the magnetic transition is of the second order. We furthermore demonstrate that under the spin-quantized condition the topological phase transition is caused by the closing of the bulk band gap., Comment: 7 pages, 8 figures

The magnetic properties and Mott transition of the Hubbard model on the square lattice with frustration are studied at half-filling and zero temperature by the variational cluster approximation. When the on-site repulsion $U$ is large, magnetically disordered state is realized in highly frustrated region between the N\'eel and collinear phases, and no imcommensurate magnetic states are found there. As for the Mott transition, in addition to the Mott gap and double occupancy, which clarify the nature of the transition, the structure of the self-energy in the spectral representation is studied in detail below and above the Mott transition point. The spectral structure of the self-energy is almost featureless in the metallic phase, but clear single dispersion, leading to the Mott gap, appears in the Mott insulator phase., Comment: 12 pages, 13 figures

Using the band structure calculation and mean-field analysis of the derived three-chain Hubbard model with phonon degrees of freedom, we discuss the origin of the orthorhombic-to-monoclinic phase transition of the layered chalcogenide Ta$_2$NiSe$_5$. We show that the Bose-Einstein condensation of excitonic electron-hole pairs cooperatively induces the instability of the phonon mode at momentum $q\rightarrow 0$ in the quasi-one-dimensional Ta-NiSe-Ta chain, resulting in the structural phase transition of the system. The calculated single-particle spectra reproduce the deformation of the band structure observed in the angle-resolved photoemission spectroscopy experiment., Comment: 5 pages, 4 figures

Quantum phase transitions in the Hubbard model on the honeycomb lattice are investigated in the variational cluster approximation. The critical interaction for the paramagnetic to antiferromagnetic phase transition is found to be in remarkable agreement with a recent large-scale quantum Monte Carlo simulation. Calculated staggered magnetization increases continuously with $U$ and thus we find the phase transition is of a second order. We also find that the semimetal-insulator transition occurs at infinitesimally small interaction and thus a paramagnetic insulating state appears in a wide interaction range. A crossover behavior of electrons from itinerant to localized character found in the calculated single-particle excitation spectra and short-range spin correlation functions indicates that an effective spin model for the paramagnetic insulating phase is far from a simple Heisenberg model with a nearest-neighbor exchange interaction., Comment: 5 pages, 5 figures

We study the effects of opening of the band gap on the double exchange ferromagnetism. Applying the density-matrix renormalization group method and an analytical expansion from the dimer limit to the one-dimensional double exchange model, we demonstrate for a relevant region of the exchange coupling that, in the weak dimerization regime, the Peierls gap opens in the fully spin-polarized conduction band without affecting its ferromagnetism, whereas in the strong dimerization regime, the ferromagnetism is destroyed and the Mott gap opens instead, leading the system to the antiferromagnetic quasi-long-range order. An insulator version of the double exchange ferromagnetism is thus established., Comment: 5 pages, 3 figures, Phys. Rev. Lett., in press

Synchrotron X-ray diffraction experiment shows that the metal-insulator transition occurring in a ferromagnetic state of a hollandite K$_2$Cr$_8$O$_{16}$ is accompanied by a structural distortion from the tetragonal $I4/m$ to monoclinic $P112_{1}/a$ phase with a $\sqrt{2}\times\sqrt{2}\times 1$ supercell. Detailed electronic structure calculations demonstrate that the metal-insulator transition is caused by a Peierls instability in the quasi-one-dimensional column structure made of four coupled Cr-O chains running in the $c$-direction, leading to the formation of tetramers of Cr ions below the transition temperature. This furnishes a rare example of the Peierls transition of fully spin-polarized electron systems., Comment: Phys. Rev. Lett., in press, 5 pages, 3 figures

We study the spontaneous symmetry breaking of the excitonic insulator state induced by the Coulomb interaction $U$ in the two-dimensional extended Falicov-Kimball model. Using the variational cluster approximation (VCA) and Hartree-Fock approximation (HFA), we evaluate the order parameter, single-particle excitation gap, momentum distribution functions, coherence length of excitons, and single-particle and anomalous excitation spectra, as a function of $U$ at zero temperature. We find that in the weak-to-intermediate coupling regime, the Fermi surface plays an essential role and calculated results can be understood in close correspondence with the BCS theory, whereas in the strong-coupling regime, the Fermi surface plays no role and results are consistent with the picture of BEC. Moreover, we find that HFA works well both in the weak- and strong-coupling regime, and that the difference between the results of VCA and HFA mostly appears in the intermediate-coupling regime. The reason for this is discussed from a viewpoint of the self-energy. We thereby clarify the excitonic insulator state that typifies either a BCS condensate of electron-hole pairs (weak-coupling regime) or a Bose-Einstein condensate of preformed excitons (strong-coupling regime)., Comment: 11 pages, 9 figures

Muon spin rotation and relaxation experiments in the pyrochlore iridate Eu2Ir2O7 yield a well-defined muon spin precession frequency below the metal-insulator/antiferromagnetic transition temperature TM = 120 K, indicative of long-range commensurate magnetic order and thus ruling out quantum spin liquid and spin-glass-like ground states. The dynamic muon spin relaxation rate is temperature-independent between 2 K and ~TM and yields an anomalously long Ir^{4+} spin correlation time, suggesting a singular density of low-lying spin excitations. Similar behavior is found in other pyrochlores and geometrically frustrated systems, but also in the unfrustrated iridate BaIrO3. Eu2Ir2O7 may be only weakly frustrated; if so, the singularity might be associated with the small-gap insulating state rather than frustration., Comment: 5 pages, 3 figures, to be published in Physical Review B (Rapid Communications)

The ground-state properties of the three-leg S=3/2 Heisenberg tube are studied using the density-matrix renormalization group method. We find that the spin-excitation gap associated with a spontaneous dimerization opens for the whole coupling regime, as seen in the three-leg S=1/2 Heisenberg tube. However, in contrast to the case of S=1/2 tube, the gap increases very slowly with increasing the rung coupling and its size is only a few % or less of the leg exchange interaction in the weak- and intermediate-coupling regimes. We thus argue that, unless the rung coupling is substantially larger than the leg coupling, the gap may be quite hard to be observed experimentally. We also calcuate the quantized Berry phase to show that there exist three kinds of valence-bond-solid states depending on the ratio of leg and rung couplings., Comment: 4 pages, 5 figures

We present an exact diagonalization study of the self-energy of the two-dimensional Hubbard model. To increase the range of available cluster sizes we use a corrected t-J model to compute approximate Greens functions for the Hubbard model. This allows to obtain spectra for clusters with 18 and 20 sites. The self-energy has several `bands' of poles with strong dispersion and extended incoherent continua with k-dependent intensity. We fit the self-energy by a minimal model and use this to extrapolate the cluster results to the infinite lattice. The resulting Fermi surface shows a transition from hole pockets in the underdoped regime to a large Fermi surface in the overdoped regime. We demonstrate that hole pockets can be completely consistent with the Luttinger theorem. Introduction of next-nearest neighbor hopping changes the self-energy stronlgy and the spectral function with nonvanishing next-nearest-neighbor hopping in the underdoped region is in good agreement with angle resolved photoelectron spectroscopy., Comment: 17 pages, 18 figures

Mott transition and ferrimagnetism are studied in the Hubbard model on the anisotropic kagom\'e lattice using the variational cluster approximation and the phase diagram at zero temperature and half-filling is analyzed. The ferrimagnetic phase rapidly grows as the geometric frustration is relaxed, and the Mott insulator phase disappears in moderately frustrated region, showing that the ferrimagnetic fluctuations stemming from the relaxation of the geometric frustration is enhanced by the electron correlations. In metallic phase, heavy fermion behavior is observed and mass enhancement factor is computed. Enhancement of effective spatial anisotropy by the electron correlations is also confirmed in moderately frustrated region, and its effect on heavy fermion behavior is examined., Comment: 5 pages, 6 figures

Based on exact diagonalization and variational cluster approximation calculations we study the relationship between charge transfer models and the corresponding single band Hubbard models. We present an explanation for the waterfall phenomenon observed in angle resolved photoemission spectroscopy (ARPES) on cuprate superconductors. The phenomenon is due to the destructive interference between the phases of the O2p orbitals belonging to a given Zhang-Rice singlet and the Bloch phases of the photohole which occurs in certain regions of k-space. It therefore may be viewed as a direct experimental visualisation of the Zhang-Rice construction of an effective single band model for the CuO2 plane., Comment: 11 pages, 9 Postscript figures

A theory for the Hubbard model appropriate in the limit of large U/t, small doping away from half-filling and short-ranged antiferromagnetic spin correlations is presented. Despite the absence of any broken symmetry the Fermi surface takes the form of elliptical hole pockets centered near (pi/2,pi/2) with a volume proportional to the hole concentration. Short range antiferromagnetic correlations render the nearest neighbor hopping almost ineffective so that only second or third nearest neighbor hopping contributes appreciably to the dispersion relation., Comment: 9 pages, 3 figures

Based on the first-principles electronic structure calculations, we predict that a chromium oxide K$_2$Cr$_8$O$_{16}$ of hollandite type should be a half-metallic ferromagnet where the Fermi level crosses only the majority-spin band, whereas the minority-spin band has a semiconducting gap. We show that the double-exchange mechanism is responsible for the observed saturated ferromagnetism. We discuss possible scenarios of the metal-insulator transition observed at low temperature and we argue that the formation of the incommensurate, long-wavelength density wave of spinless fermions caused by the Fermi-surface nesting may be the origin of the opening of the charge gap., Comment: 7 pages, 7 figures; minor modifications; Phys. Rev. B, in press

An \textit{ab initio} electronic structure calculation based on the generalized gradient approximation in the density functional theory is carried out to study the basic electronic states of hollandite vanadate K$_2$V$_8$O$_{16}$. We find that the states near the Fermi energy consist predominantly of the three $t_{2g}$-orbital components and the hybridization with oxygen $2p$ orbitals is small. The $d_{yz}$ and $d_{zx}$ orbitals are exactly degenerate and are lifted from the $d_{xy}$ orbital. The calculated band dispersion and Fermi surface indicate that the system is not purely one-dimensional but the coupling between the VO double chains is important. Comparison with available experimental data suggests the importance of electron correlations in this system., Comment: 5 pages, 5 figures

Ferromagnetiam and superconductivity in a two-dimensional triangular-lattice Hubbard model are studied using the density-matrix renormalization group method. We propose a mechanism of the {\it f}-wave spin-triplet pairing derived from the three-site cyclic-exchange ferromagnetic interactions. We point out that a triangular network of hopping integrals, which is required for the three-site cyclic hopping processes, is contained in the (possibly) spin-triplet superconducting systems, such as Bechgaard salts (TMTSF)$_2$X, cobalt oxide Na$_{0.35}$CoO$_2$$\cdot$1.3H$_2$O, and layered perovskite Sr$_2$RuO$_4$., Comment: 4 pages, 4 figures

Using an exact diagonalization technique on small clusters, we study spin and density excitations of the triangular-lattice $t$-$J$ model with multiple-spin exchange interactions, whereby we consider anomalous properties observed in the doped Mott region of the two-dimensional liquid $^3$He adsorbed on a graphite surface. We find that the double-peak structure consistent with experiment appears in the calculated temperature dependence of the specific heat; the low-temperature sharp peak comes from the spin excitations reflecting the frustrated nature of the spin degrees of freedom and high-temperature broad peak comes from the density excitations extending over the entire band width. The clear separation in their energy scales is evident in the calculated spin and density excitation spectra. The calculated single-particle excitation spectra suggest the presence of fermionic quasiparticles dressed by the spin excitations, with an enhanced effective mass consistent with experiment., Comment: 9 pages, 9 figures

Muon spin relaxation experiments have been performed in the pyrochlore iridate Pr_2Ir_2O_7 for temperatures in the range 0.025-250 K. Kubo-Toyabe relaxation functions are observed up to > 200 K, indicating static magnetism over this temperature range. The T -> 0 static muon spin relaxation rate Delta(0) ~ 8 mus^-1 implies a weak quasistatic moment (~0.1 mu_B). The temperature dependence of Delta is highly non-mean-field-like, decreasing smoothly by orders of magnitude but remaining nonzero below ~150 K. The data rule out ordering of the full Pr^3+ CEF ground-state moment (3.0 mu_B) down to 0.025 K. The weak static magnetism is most likely due to hyperfine-enhanced ^141Pr nuclear magnetism. The dynamic relaxation rate lambda increases markedly below ~20 K, probably due to slowing down of spin fluctuations in the spin-liquid state. At low temperatures lambda is strong and temperature-independent, indicative of a high density of low-lying spin excitations as is common in frustrated antiferromagnets., Comment: 4 pages, 3 figures, to appear in Proc. 11th Int. Conf. on Muon Spin Rotation, Relaxation and Resonance (muSR2008)

The variational cluster approach (VCA) based on the self-energy functional theory is applied to the two-dimensional symmetric periodic Anderson model at half filling. We calculate a variety of physical quantities including the staggered moments and single-particle spectra at zero temperature to show that the symmetry breaking due to antiferromagnetic ordering occurs in the strong coupling region, whereas in the weak coupling region, the Kondo insulating state without symmetry breaking is realized. The critical interaction strength is estimated. We thus demonstrate that the phase transition due to competition between antiferromagnetism and Kondo screening in the model can be described quantitatively by VCA., Comment: 6 pages, 4 figures

We study the ground-state properties of the double-chain Hubbard model coupled with ferromagnetic exchange interaction by using the weak-coupling theory, density-matrix renormalization group technique, and Lanczos exact-diagonalization method. We determine the ground-state phase diagram in the parameter space of the ferromagnetic exchange interaction and band filling. We find that, in high electron density regime, the spin gap opens and the spin-singlet $d_{xy}$-wave-like pairing correlation is most dominant, whereas in low electron density regime, the fully-polarized ferromagnetic state is stabilized where the spin-triplet $p_{y}$-wave-like pairing correlation is most dominant., Comment: 11 pages, 10 figures

We consider electronic properties of hollandite vanadate K$_2$V$_8$O$_{16}$, a one-dimensional zigzag-chain system of $t_{2g}$ orbitals in a mixed valent state. We first calculate the Madelung energy and obtain the relative stability of several charge-ordering patterns to determine the most stable one that is consistent with the observed superlattice structure. We then develop the strong-coupling perturbation theory to derive the effective spin-orbit Hamiltonian, starting from the triply-degenerate $t_{2g}$ orbitals in the VO$_6$ octahedral structure. We apply an exact-diagonalization technique on small clusters of this Hamiltonian and obtain the orbital-ordering pattern and spin structures in the ground state. We thereby discuss the electronic and magnetic properties of K$_2$V$_8$O$_{16}$ including predictions on the outcome of future experimental studies., Comment: 7 pages, 8 figures

Using the Lanczos exact-diagonalization and density-matrix renormalization group methods, we study the extended Hubbard model at quarter filling defined on the anisotropic triangular lattice. We focus on charge ordering (CO) phenomena induced by onsite and intersite Coulomb interactions. We determine the ground-state phase diagram including three CO phases, i.e., diagonal, vertical, and three-fold CO phases, based on the calculated results of the hole density and double occupancy. We also calculate the dynamical density-density correlation functions and find possible coexistence of the diagonal and three-fold charge fluctuations in a certain parameter region where the onsite and intersite interactions compete. Furthermore, the characteristic features of the optical conductivity for each CO phase are discussed., Comment: 9 pages, 7 figures

We measured the Fermi surface (FS), band dispersion and superconducting gap in LuNi2B2C using Angle Resolved Photoemission Spectroscopy. Experimental data were compared with the tight-binding version of the Linear Muffin-Tin Orbital (LMTO) method and Linearized Augmented Plane-Wave (LAPW) calculations. We found reasonable agreement between the two calculations and experimental data. The measured FS exhibits large parallel regions with a nesting vector that agrees with a previous positron annihilation study and calculations of the generalized susceptibility. The measured dispersion curves also agree reasonably well with the TB-LMTO calculations, albeit with some differences in the strength of the hybridization. In addition, the spectrum in the superconducting state revealed a 2meV superconducting gap. The data also clearly shows the presence of a coherent peak above the chemical potential, that originates from thermally excited electrons above the energy of 2 delta. This feature was not previously observed in the Lu-based material., Comment: 5 pages, 3 figures

We study the one-dimensional Hubbard model with nearest-neighbor and next-nearest-neighbor hopping integrals by using the density-matrix renormalization group (DMRG) method and Hartree-Fock approximation. Based on the calculated results for the spin gap, total-spin quantum number, and Tomonaga-Luttinger-liquid parameter, we determine the ground-state phase diagram of the model in the entire filling and wide parameter region. We show that, in contrast to the weak-coupling regime where a spin-gapped liquid phase is predicted in the region with four Fermi points, the spin gap vanishes in a substantial region in the strong-coupling regime. It is remarkable that a large variety of phases, such as the paramagnetic metallic phase, spin-gapped liquid phase, singlet and triplet superconducting phases, and fully polarized ferromagnetic phase, appear in such a simple model in the strong-coupling regime., Comment: 11 pages, 8 figures

A non-Abelian version of the Hirota-Miwa equation is considered. In an earlier paper [Nimmo (2006) J. Phys. A: Math. Gen. \textbf{39}, 5053-5065] it was shown how solutions expressed as quasideterminants could be constructed for this system by means of Darboux transformations. In this paper we discuss these solutions from a different perspective and show that the solutions are quasi-Pl\"{u}cker coordinates and that the non-Abelian Hirota-Miwa equation may be written as a quasi-Pl\"{u}cker relation. The special case of the matrix Hirota-Miwa equation is also considered using a more traditional, bilinear approach and the techniques are compared.

The dynamical density-matrix renormalization group technique is used to calculate spin and charge excitation spectra in the one-dimensional (1D) Hubbard model at quarter filling with nearest-neighbor $t$ and next-nearest-neighbor $t'$ hopping integrals. We consider a case where $t$ ($>0$) is much smaller than $t'$ ($>0$). We find that the spin and charge excitation spectra come from the two nearly independent $t'$-chains and are basically the same as those of the 1D Hubbard (and t-J) chain at quarter filling. However, we find that the hopping integral $t$ plays a crucial role in the short-range spin and charge correlations; i.e., the ferromagnetic spin correlations between electrons on the neighboring sites is enhanced and simultaneously the spin-triplet pairing correlations is induced, of which the consequences are clearly seen in the calculated spin and charge excitation spectra at low energies., Comment: 7 pages, 5 figures, submitted to PRB

We consider superconductivity in boron (B) doped diamond using a simplified model for the valence band of diamond. We treat the effects of substitutional disorder of B ions by the coherent potential approximation (CPA) and those of the attractive force between holes by the ladder approximation under the assumption of instantaneous interaction with the Debye cutoff. We thereby calculate the quasiparticle life time, the evolution of the single-particle spectra due to doping, and the effect of disorder on the superconducting critical temperature $T_c$. We in particular compare our results with those for supercell calculations to see the role of disorder, which turns out to be of crucial importance to $T_c$., Comment: 9 pages, 13 figures, submitted to J. Phys. Soc. Jpn., Errors in embedded eps figure files have been corrected

Quantum Monte Carlo and density-matrix renormalization group methods are used to study the coupled spin-pseudospin Hamiltonian in one-dimension (1D) that models the charge-ordering instability of the anisotropic Hubbard ladder at quarter filling. We calculate the temperature dependence of the uniform spin susceptibility and specific heat as well as the spin and charge excitation spectra of the system. We thereby show that there is a parameter and temperature region where the spin degrees of freedom are separated from the charge degrees of freedom and behave like a 1D antiferromagnetic Heisenberg model, and that, outside this parameter region and above a crossover temperature, the spin excitations are largely affected by the charge fluctuations. We argue that observed anomalous spin dynamics in the disorder phase of a typical charge-ordered material $\alpha'$-NaV$_2$O$_5$ may possibly be a consequence of this type of spin-charge coupling., Comment: to appear in Phys. Rev. B 73, 15 January (2006) issue

The density-matrix renormalization group method is used to study the ground state of the two-chain zigzag-bond Hubbard model at quarter filling. We show that, with a proper choice of the signs of hopping integrals, the ring exchange mechanism yields ferromagnetic spin correlations between interchain neighboring sites, and produces the attractive interaction between electrons as well as the long-range pair correlations in the spin-triplet channel, thereby leading the system to triplet superconductivity. We argue that this novel mechanism may have possible relevance to observed superconductivity in Bechgaard salts.

A theoretical foundation for a generalization of the elliptic difference Painlev\'e equation to higher dimensions is provided in the framework of birational Weyl group action on the space of point configurations in general position in a projective space. By introducing an elliptic parametrization of point configurations, a realization of the Weyl group is proposed as a group of Cremona transformations containing elliptic functions in the coefficients. For this elliptic Cremona system, a theory of $\tau$-functions is developed to translate it into a system of bilinear equations of Hirota-Miwa type for the $\tau$-functions on the lattice., Comment: 29 pages

We have measured the energy spectra of pions and protons emitted in the weak decay of 12_Lambda_C, 28_Lambda_Si, and Lambda_Fe hypernuclei produced via the (pi+, K+) reaction. The decay widths of the pi- mesonic decay (Lambda -> p + pi-) and the nonmesonic decay (Lambda + N -> N + N) were extracted. The present results demonstrate an increase of the mesonic decay width due to a distortion of the pion wave function in nuclear medium for the first time. The ratios of the neutron- to proton-induced nonmesonic decay widths, Gamma_n(Lambda + n -> n + n)/Gamma_p(Lambda + p -> n + p), were evaluated by a direct comparison of the measured proton energy spectra with the calculated ones. No theoretical calculation which has been proposed so far can simultaneously account for both the nonmesonic decay widths and the Gamma_n/Gamma_p ratios in the present data., Comment: 28 pages, 11 figures, Published in Physical Review C

We present a geometric description, based on the affine Weyl group E_{6}^{(1)}, of two discrete analogues of the Painlev\'e VI equation, known as the asymmetric q-P_{V} and asymmetric d-P_{IV}. This approach allows us to describe in a unified way the evolution of the mapping along the independent variable and along the various parameters (the latter evolution being the one induced by the Schlesinger transformations). It turns out that both discrete Painlev\'e equations exhibit the property of self-duality: the same equation governs the evolution along any direction in the space of E_{6}^{(1)}., Comment: Published by JNMP at http://www.sm.luth.se/math/JNMP/