On the mechanism for orbital-ordering in KCuF3

The Mott insulating perovskite KCuF3 is considered the archetype of an orbitally-ordered system. By using the LDA+dynamical mean-field theory (DMFT) method, we investigate the mechanism for orbital-ordering (OO) in this material. We show that the purely electronic Kugel-Khomskii super-exchange mechanism (KK) alone leads to a remarkably large transition temperature of T_KK about 350 K. However, orbital-order is experimentally believed to persist to at least 800 K. Thus Jahn-Teller distortions are essential for stabilizing orbital-order at such high temperatures.Comment: 4 pages, 5 figure

Photoemission study of the metal-insulator transition in VO_2/TiO_2(001) : Evidence for strong electron-electron and electron-phonon interaction

We have made a detailed temperature-dependent photoemission study of VO_2/TiO_2(001) thin films, which show a metal-insulator transition at \sim 300 K. Clean surfaces were obtained by annealing the films in an oxygen atmosphere. Spectral weight transfer between the coherent and incoherent parts accompanying the metal-insulator transition was clearly observed. We also observed a hysteretic behavior of the spectra for heating-cooling cycles. We have derived the ``bulk'' spectrum of the metallic phase and found that it has a strong incoherent part. The width of the coherent part is comparable to that given by band-structure calculation in spite of its reduced spectral weight, indicating that the momentum dependence of the self-energy is significant. This is attributed to by ferromagnetic fluctuation arising from Hund's rule coupling between different d orbitals as originally proposed by Zylbersztejn and Mott. In the insulating phase, the width of the V 3d band shows strong temperature dependence. We attribute this to electron-phonon interaction and have reproduced it using the independent boson model with a very large coupling constant.Comment: 7 pages, 7 figures, submitted to Phys. Rev.

Orbital Ordering in Paramagnetic LaMnO3 and KCuF3

{\it Ab-initio} studies of the stability of orbital ordering, its coupling to magnetic structure and its possible origins (electron-phonon and/or electron-electron interactions) are reported for two perovskite systems, LaMnO$_3$ and KCuF$_3$. We present a new Average Spin State (ASS) calculational scheme that allowed us to treat a paramagnetic state. Using this scheme, we succesfully described the experimental magnetic/orbital phase diagram of both LaMnO$_3$ and KCuF$_3$ in crystal structures when the Jahn-Teller distortions are neglected. Hence, we conclude that the orbital ordering in both compounds is purely electronic in origin.Comment: 10 pages, 5 figure

Proximity to Fermi-surface topological change in superconducting LaO0.54F0.46BiS2

The electronic structure of nearly optimally-doped novel superconductor LaO$_{1-x}$F$_x$BiS$_2$ (${\it x}$ = 0.46) was investigated using angle-resolved photoemission spectroscopy (ARPES). We clearly observed band dispersions from 2 to 6 eV binding energy and near the Fermi level (${\it E}_{\rm F}$), which are well reproduced by first principles calculations when the spin-orbit coupling is taken into account. The ARPES intensity map near ${\it E}_{\rm F}$ shows a square-like distribution around the $\Gamma$(Z) point in addition to electronlike Fermi surface (FS) sheets around the X(R) point, indicating that FS of LaO$_{0.54}$F$_{0.46}$BiS$_2$ is in close proximity to the theoretically-predicted topological change.Comment: 6 pages, 3 figures, + supplemental materia

Magnetic properties of the S=1/2S=1/2 distorted diamond chain at T=0

We explore, at T=0, the magnetic properties of the $S=1/2$ antiferromagnetic distorted diamond chain described by the Hamiltonian {\cal H} = \sum_{j=1}^{N/3}{J_1 ({\bi S}_{3j-1} \cdot {\bi S}_{3j} + {\bi S}_{3j} \cdot {\bi S}_{3j+1}) + J_2 {\bi S}_{3j+1} \cdot {\bi S}_{3j+2} + J_3 ({\bi S}_{3j-2} \cdot {\bi S}_{3j} + {\bi S}_{3j} \cdot {\bi S}_{3j+2})} \allowbreak - H \sum_{l=1}^{N} S_l^z with $J_1, J_2, J_3\ge0$, which well models ${\rm A_3 Cu_3 (PO_4)_4}$ with ${\rm A = Ca, Sr}$, ${\rm Bi_4 Cu_3 V_2 O_{14}}$ and azurite $\rm Cu_3(OH)_2(CO_3)_2$. We employ the physical consideration, the degenerate perturbation theory, the level spectroscopy analysis of the numerical diagonalization data obtained by the Lanczos method and also the density matrix renormalization group (DMRG) method. We investigate the mechanisms of the magnetization plateaux at $M=M_s/3$ and $M=(2/3)M_s$, and also show the precise phase diagrams on the $(J_2/J_1, J_3/J_1)$ plane concerning with these magnetization plateaux, where $M=\sum_{l=1}^{N} S_l^z$ and $M_s$ is the saturation magnetization. We also calculate the magnetization curves and the magnetization phase diagrams by means of the DMRG method.Comment: 21 pages, 29 figure

Optical evidence for symmetry changes above the Neel temperature in KCuF3

We report on optical measurements of the 1D Heisenberg antiferromagnet KCuF3. The crystal-field excitations of the Cu2+ ions have been observed and their temperature dependence can be understood in terms of magnetic and exchange-induced dipole mechanisms and vibronic interactions. Above T_N we observe a new temperature scale T_S characterized by the emergence of narrow absorption features that correlate with changes of the orbital ordering as observed by Paolasini et al. [Phys. Rev. Lett. 88, 106403 (2002)]. The appearance of these optical transitions provides evidence for a symmetry change above the Neel temperature that affects the orbital ordering and paves the way for the antiferromagnetic ordering.Comment: 4 pages, 2 figure

Frustration phenomena in Josephson point contacts between single-band and three-band superconductors

Within the formalism of Usadel equations the Josephson effect in dirty point contacts between single-band and three-band superconductors is investigated. The general expression for the Josephson current, which is valid for arbitrary temperatures, is obtained. We calculate current-phase relations for very low temperature and in the vicinity of the critical temperature. For three-band superconductors with broken time-reversal symmetry (BTRS) point contacts undergo frustration phenomena with different current-phase relations, corresponding to {\phi}-contacts. For three-band superconductors without BTRS we have close to sinusoidal current-phase relations and absence of the frustration, excepting the case of very low temperature, where under certain conditions two ground states of the point contact are realized. Our results can be used as the potential probe for the detection of the possible BTRS state in three-band superconducting systems.Comment: 14 pages, 7 figure

Hole-doping-induced changes in the electronic structure of La1−x_{1-x}Srx_xFeO3_3 : soft x-ray photoemission and absorption study of epitaxial thin films

We have studied the electronic structure of epitaxially grown thin films of La$_{1-x}$Sr$_x$FeO$_3$ by {\it in-situ} photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS) measurements. The Fe 2$p$ and valence-band PES spectra and the O $1s$ XAS spectra of LaFeO$_3$ have been successfully reproduced by configuration-interaction cluster-model calculation and, except for the satellite structure, by band-structure calculation.From the shift of the binding energies of core levels, the chemical potential was found to be shifted downward as $x$ was increased. Among the three peaks in the valence-band spectra of La$_{1-x}$Sr$_x$FeO$_3$, the peak nearest to the Fermi level ($E_F$), due to the ``$e_{g}$ band'', was found to move toward $E_F$ and became weaker as $x$ was increased, whereas the intensity of the peak just above $E_F$ in the O $1s$ XAS spectra increased with $x$. The gap or pseudogap at $E_F$ was seen for all values of $x$. These results indicate that changes in the spectral line shape around $E_F$ are dominated by spectral weight transfer from below to above $E_F$ across the gap and are therefore highly non-rigid-band-like.Comment: 8 pages, 7 figure