Mechanism of charge transfer/disproportionation in LnCu3Fe4O12 (Ln: Lanthanides)

The Fe-Cu intersite charge transfer and Fe charge disproportionation are interesting phenomena observed in some LnCu3Fe4O12 (Ln: Lanthanides) compounds containing light and heavy Ln atoms, respectively. We show that a change in the spin state is responsible for the intersite charge transfer in the light Ln compounds. At the high spin state, such systems prefer an unusual Cu-d^8 configuration, whereas at the low spin state they retreat to the normal Cu-d^9 configuration through a charge transfer from Fe to Cu-3d_{xy} orbital. We find that the strength of the crystal field splitting and the relative energy ordering between Cu-3d_{xy} and Fe-3d states are the key parameters, determining the intersite charge transfer (charge disproportionation) in light (heavy) Ln compounds. It is further proposed that the size of Ln affects the onsite interaction strength of Cu-3d states, leading to a strong modification of the Cu-L_3 edge spectrum, as observed by the X-ray absorption spectroscopy.Comment: 6 pages, 5 figures, 1 table. To appear in PR

Theoretical Analysis of Electronic and Magnetic Properties of NaV2_2O4_4: Crucial Role of the Orbital Degrees of Freedom

Using realistic low-energy model with parameters derived from the first-principles electronic structure calculation, we address the origin of the quasi-one-dimensional behavior in orthorhombic NaV$_2$O$_4$, consisting of the double chains of edge-sharing VO$_6$ octahedra. We argue that the geometrical aspect alone does not explain the experimentally observed anisotropy of electronic and magnetic properties of NaV$_2$O$_4$. Instead, we attribute the unique behavior of NaV$_2$O$_4$ to one particular type of the orbital ordering, which respects the orthorhombic $Pnma$ symmetry. This orbital ordering acts to divide all $t_{2g}$ states into two types: the `localized' ones, which are antisymmetric with respect to the mirror reflection $y \rightarrow -$$y$, and the symmetric `delocalized' ones. Thus, NaV$_2$O$_4$ can be classified as the double exchange system. The directional orientation of symmetric orbitals, which form the metallic band, appears to be sufficient to explain both quasi-one-dimensional character of interatomic magnetic interactions and the anisotropy of electrical resistivity.Comment: 16 pages, 4 figure

Origin of giant bulk Rashba splitting: Application to BiTeI

We theoretically propose the necessary conditions for realization of giant Rashba splitting in bulk systems. In addition to (i) the large atomic spin-orbit interaction in an inversion-asymmetric system, the following two conditions are further required; (ii) a narrow band gap, and (iii) the presence of top valence and bottom conduction bands of symmetrically the same character. As a representative example, using the first principles calculations, the recently discovered giant bulk Rashba splitting system BiTeI is shown to fully fulfill all these three conditions. Of particular importance, by predicting the correct crystal structure of BiTeI, different from what has been believed thus far, the third criterion is demonstrated to be met by a negative crystal field splitting of the top valence bands.Comment: 3 figure

Flat-Band Ferromagnetism in Organic Polymers Designed by a Computer Simulation

By coupling a first-principles, spin-density functional calculation with an exact diagonalization study of the Hubbard model, we have searched over various functional groups for the best case for the flat-band ferromagnetism proposed by R. Arita et al. [Phys. Rev. Lett. {\bf 88}, 127202 (2002)] in organic polymers of five-membered rings. The original proposal (poly-aminotriazole) has turned out to be the best case among the materials examined, where the reason why this is so is identified here. We have also found that the ferromagnetism, originally proposed for the half-filled flat band, is stable even when the band filling is varied away from the half-filling. All these make the ferromagnetism proposed here more experimentally inviting.Comment: 11 pages, 13figure

Mechanisms of enhanced orbital dia- and paramagnetism: Application to the Rashba semiconductor BiTeI

We study the magnetic susceptibility of a layered semiconductor BiTeI with giant Rashba spin splitting both theoretically and experimentally to explore its orbital magnetism. Apart from the core contributions, a large temperature-dependent diamagnetic susceptibility is observed when the Fermi energy E_F is near the crossing point of the conduction bands, while the susceptibility turns to be paramagnetic when E_F is away from it. These features are consistent with first-principles calculations, which also predict an enhanced orbital magnetic susceptibility with both positive and negative signs as a function of E_F due to band (anti)crossings. Based on these observations, we propose two mechanisms for an enhanced paramagnetic orbital susceptibility.Comment: 4 figures; added reference

Breakdown of an Electric-Field Driven System: a Mapping to a Quantum Walk

Quantum transport properties of electron systems driven by strong electric fields are studied by mapping the Landau-Zener transition dynamics to a quantum walk on a semi-infinite one-dimensional lattice with a reflecting boundary, where the sites correspond to energy levels and the boundary the ground state. Quantum interference induces a distribution localized around the ground state, and when the electric field is strengthened, a delocalization transition occurs describing breakdown of the original electron system.Comment: 4 pages, 3 figures, Journal-ref adde

Symmetry Breaking and Bifurcations in the Periodic Orbit Theory: II -- Spheroidal Cavity --

We derive a semiclassical trace formula for the level density of the three-dimensional spheroidal cavity. To overcome the divergences and discontinuities occurring at bifurcation points and in the spherical limit, the trace integrals over the action-angle variables are performed using an improved stationary phase method. The resulting semiclassical level density oscillations and shell energies are in good agreement with quantum-mechanical results. We find that the births of three-dimensional orbits through the bifurcations of planar orbits in the equatorial plane lead to considerable enhancement of shell effect for superdeformed shapes.Comment: 49 pages, 18 figures, using PTPTeX.cls(included), submitted to Prog. Theor. Phy

Superconductivity induced by inter-band nesting in the three-dimensional honeycomb lattice

In order to study whether the inter-band nesting can favor superconductivity arising from electron-electron repulsion in a three-dimensional system, we have looked at the repulsive Hubbard model on a stack of honeycomb (i.e., non-Bravais) lattices with the FLEX method, partly motivated by the superconductivity observed in MgB2. By systematically changing the shape of Fermi surface with varied band filling n and the third-direction hopping, we have found that the pair scattering across the two-bands is indeed found to give rise to gap functions that change sign across the bands and behave as an s- or d-wave within each band. This implies (a) the electron repulsion can assist gapful pairing when a phonon-mechanism pairing exists, and (b) the electron repulsion alone, when strong enough, can give rise to a d-wave-like pairing, which should be, for a group-theoretic reason, a time-reversal broken d+id with point nodes in the gap

High-temperature Superconductivity in Layered Nitrides \beta-Lix_xMNCl (M = Ti, Zr, Hf): Insights from Density-functional Theory for Superconductors

We present an ab initio analysis with density functional theory for superconductors (SCDFT) to understand the superconducting mechanism of doped layered nitrides \beta-Li$_x$MNCl (M=Ti, Zr, and Hf). The current version of SCDFT is based on the Migdal-Eliashberg theory and has been shown to reproduce accurately experimental superconducting-transition temperatures Tc of a wide range of phonon-mediated superconductors. In the present case, however, our calculated Tc$\leq$4.3 K (M=Zr) and $\leq$10.5 K (M=Hf) are found to be less than a half of the experimental Tc. In addition, Tc obtained in the present calculation increases with the doping concentration x, opposite to that observed in the experiment. Our results indicate that we need to consider some elements missing in the present SCDFT based on the Migdal-Eliashberg theory.Comment: 18 pages, 13 figures, submitted to Physical Review

Spin-triplet superconductivity in repulsive Hubbard models with disconnected Fermi surfaces: a case study on triangular and honeycomb lattices

We propose that spin-fluctuation-mediated spin-triplet superconductivity may be realized in repulsive Hubbard models with disconnected Fermi surfaces. The idea is confirmed for Hubbard models on triangular (dilute band filling) and honeycomb (near half-filling) lattices using fluctuation exchange approximation, where triplet pairing order parameter with f-wave symmetry is obtained. Possible relevance to real superconductors is suggested.Comment: 5 pages, 6 figures, RevTeX, uses epsf.sty and multicol.st