Nonlocal Excitations and 1/8 Singularity in Cuprates

Momentum-dependent excitation spectra of the two-dimensional Hubbard model on the square lattice have been investigated at zero temperature on the basis of the full self-consistent projection operator method in order to clarify nonlocal effects of electron correlations on the spectra. It is found that intersite antiferromagnetic correlations cause shadow bands and enhance the Mott-Hubbard splittings near the half-filling. Furthermore nonlocal excitations are shown to move the critical doping concentration $\delta^{\ast}_{h}$, at which the singular quasiparticle peak is located just on the Fermi level, from $\delta^{\ast}_{h}=0.153$ (the single-site value) to $\delta^{\ast}_{h}=0.123$. The latter suggests the occurance of an instability such as the stripe at $\delta^{\ast}_{h}=1/8$.Comment: 4 pages, 5 figures; to be published in the Journal of Korean Physical Society (ICM12

Kink Structure in the Quasiparticle Band of Doped Hubbard Systems

By making use of the self-consistent projection operator method with high-momentum and high-energy resolutions, we find a kink structure in the quasiparticle excitation spectrum of the two-dimensional Hubbard model in the underdoped regime. The kink is caused by a mixing between the quasiparticle state and excitations with short-range antiferromagnetic order. We suggest that this might be the origin of the strong concentration dependence of the 'kink' found in La_{2-x}Sr_{x}CuO_{4} (x=0.03-0.07).Comment: 3 pages, 4 figures. to be published in J. Phys. Soc. Jpn., Vol. 74, No. 9, September 15, 200

First-Principles Dynamical Coherent-Potential Approximation Approach to the Ferromagnetism of Fe, Co, and Ni

Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + $U$ Hamiltonian in the Tight-Binding Linear Muffintin Orbital (TB-LMTO) representation. The Hamiltonian includes the transverse spin fluctuation terms. Numerical calculations have been performed within the harmonic approximation with 4th-order dynamical corrections. Calculated single-particle densities of states in the ferromagnetic state indicate that the dynamical effects reduce the exchange splitting, suppress the band width of the quasi-particle state, and causes incoherent excitations corresponding the 6 eV satellites. Results of the magnetization vs temperature curves, paramagnetic spin susceptibilities, and the amplitudes of local moments are presented. Calculated Curie temperatures ($T_{\rm C}$) are reported to be 1930K for Fe, 2550K for Co, and 620K for Ni; $T_{\rm C}$ for Fe and Co are overestimated by a factor of 1.8, while $T_{\rm C}$ in Ni agrees with the experimental result. Effective Bohr magneton numbers calculated from the inverse susceptibilities are 3.0 $\mu_{\rm B}$ (Fe), 3.0 $\mu_{\rm B}$ (Co), and 1.6 $\mu_{\rm B}$ (Ni), being in agreement with the experimental ones. Overestimate of $T_{\rm C}$ in Fe and Co is attributed to the neglects of the higher-order dynamical effects as well as the magnetic short range order.Comment: 10 pages, 13 figure

Frustrated electron liquids in the Hubbard model

The ground state of the Hubbard model is studied within the constrained Hilbert space where no order parameter exists. The self-energy of electrons is decomposed into the single-site and multisite self-energies. The calculation of the single-site self-energy is mapped to a problem of self-consistently determining and solving the Anderson model. When an electron reservoir is explicitly considered, it is proved that the single-site self-energy is that of a normal Fermi liquid even if the multisite self-energy is anomalous. Thus, the ground state is a normal Fermi liquid in the supreme single-site approximation (S^3A). In the strong-coupling regime, the Fermi liquid is stabilized by the Kondo effect in the S^3A and is further stabilized by the Fock-type term of the superexchange interaction or the resonating-valence-bond (RVB) mechanism beyond the S^3A. The stabilized Fermi liquid is frustrated as much as an RVB spin liquid in the Heisenberg model. It is a relevant unperturbed state that can be used to study a normal or anomalous Fermi liquid and an ordered state in the whole Hilbert space by Kondo lattice theory. Even if higher-order multisite terms than the Fock-type term are considered, the ground state cannot be a Mott insulator. It can be merely a gapless semiconductor even if the multisite self-energy is so anomalous that it is divergent at the chemical potential. A Mott insulator is only possible as a high temperature phase.Comment: 11 pages, no figur

Geography-dependent horizontal gene transfer from vertebrate predators to their prey

Horizontal transfer (HT) of genes between multicellular animals, once thought to be extremely rare, is being more commonly detected, but its global geographic trend and transfer mechanism have not been investigated. We discovered a unique HT pattern of Bovine-B (BovB) LINE retrotransposons in vertebrates, with a bizarre transfer direction from predators (snakes) to their prey (frogs). At least 54 instances of BovB HT were detected, which we estimate to have occurred across time between 85 and 1.3 Ma. Using comprehensive transcontinental sampling, our study demonstrates that BovB HT is highly prevalent in one geographical region, Madagascar, suggesting important regional differences in the occurrence of HTs. We discovered parasite vectors that may plausibly transmit BovB and found that the proportion of BovB-positive parasites is also high in Madagascar where BovB thus might be physically transported by parasites to diverse vertebrates, potentially including humans. Remarkably, in two frog lineages, BovB HT occurred after migration from a non-HT area (Africa) to the HT hotspot (Madagascar). These results provide a novel perspective on how the prevalence of parasites influences the occurrence of HT in a region, similar to pathogens and their vectors in some endemic diseases

Magnetic properties of X-Pt (X=Fe,Co,Ni) alloy systems

We have studied the electronic and magnetic properties of Fe-Pt, Co-Pt and Ni-Pt alloy systems in ordered and disordered phases. The influence of various exchange-correlation functionals on values of equilibrium lattice parameters and magnetic moments in ordered Fe-Pt, Co-Pt and Ni-Pt alloys have been studied using linearized muffin-tin orbital method. The electronic structure calculations for the disordered alloys have been carried out using augmented space recursion technique in the framework of tight binding linearized muffin-tin orbital method. The effect of short range order has also been studied in the disordered phase of these systems. The results show good agreements with available experimental values.Comment: 21 pages, 4 eps figures, accepted for publication in Journal of Physics Condensed Matte

Orbital Physics in the Perovskite Ti Oxides

In the perovskite Ti oxide RTiO3 (R=rare-earth ions), the Ti t2g orbitals and spins in the 3d^1 state couple each other through the strong electron correlations, resulting in a rich variety of orbital-spin phases. The origin and nature of orbital-spin states of these Mott insulators have been intensively studied. In this article, we review the studies on orbital physics in the perovskite titanates. We focus on the following three topics: (1) the origin and nature of the ferromagnetism as well as the orbital ordering in the compounds with relatively small R ions such as GdTiO3 and YTiO3, (2) the origin of the G-type antiferromagnetism and the orbital state in LaTiO3, and (3) the orbital-spin structures in other AFM(G) compounds with relatively large R ions (R=Ce, Pr, Nd and Sm). On the basis of these discussions, we discuss the whole phase diagram together with mechanisms of the magnetic phase transition. We also show that the Ti t2g degeneracy is inherently lifted in the titanates, which allows the single-band descriptions of the ground-state and low-energy electronic structures as a good starting point. Our analyses indicate that these compounds offer touchstone materials described by the single-band Hubbard model on the cubic lattice. From this insight, we also reanalyze the hole-doped titanates. Experimentally revealed filling-dependent and bandwidth-dependent properties and the critical behavior of the metal-insulator transitions are discussed in the light of theories based on the single-band Hubbard models.Comment: Review article, 26 pages, to appear in New Journal of Physic

G-type antiferromagnetism and orbital ordering due to the crystal field from the rare-earth ions induced by the GdFeO_3-type distortion in RTiO_3 with R=La, Pr, Nd and Sm

The origin of the antiferromagnetic order and puzzling properties of LaTiO_3 as well as the magnetic phase diagram of the perovskite titanates are studied theoretically. We show that in LaTiO_3, the t_{2g} degeneracy is eventually lifted by the La cations in the GdFeO_3-type structure, which generates a crystal field with nearly trigonal symmetry. This allows the description of the low-energy structure of LaTiO_3 by a single-band Hubbard model as a good starting point. The lowest-orbital occupation in this crystal field stabilizes the AFM(G) state, and well explains the spin-wave spectrum of LaTiO_3 obtained by the neutron scattering experiment. The orbital-spin structures for RTiO_3 with R=Pr, Nd and Sm are also accounted for by the same mechanism. We point out that through generating the R crystal field, the GdFeO_3-type distortion has a universal relevance in determining the orbital-spin structure of the perovskite compounds in competition with the Jahn-Teller mechanism, which has been overlooked in the literature. Since the GdFeO_3-type distortion is a universal phenomenon as is seen in a large number of perovskite compounds, this mechanism may also play important roles in other compounds of this type.Comment: 20 pages, 15 figure