Remarks on the multi-species exclusion process with reflective boundaries

We investigate one of the simplest multi-species generalizations of the one dimensional exclusion process with reflective boundaries. The Markov matrix governing the dynamics of the system splits into blocks (sectors) specified by the number of particles of each kind. We find matrices connecting the blocks in a matrix product form. The procedure (generalized matrix ansatz) to verify that a matrix intertwines blocks of the Markov matrix was introduced in the periodic boundary condition, which starts with a local relation [Arita et al, J. Phys. A 44, 335004 (2011)]. The solution to this relation for the reflective boundary condition is much simpler than that for the periodic boundary condition

Matrix product solution to an inhomogeneous multi-species TASEP

We study a multi-species exclusion process with inhomogeneous hopping rates. This model is equivalent to a Markov chain on the symmetric group that corresponds to a random walk in the affine braid arrangement. We find a matrix product representation for the stationary state of this model. We also show that it is equivalent to a graphical construction proposed by Ayyer and Linusson, which generalizes Ferrari and Martin's construction

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

Spin-orbit coupling, minimal model and potential Cooper-pairing from repulsion in BiS2_2-superconductors

We develop the realistic minimal electronic model for recently discovered BiS$_2$ superconductors including the spin-orbit coupling based on a first-principles band structure calculations. Due to strong spin-orbit coupling, characteristic for the Bi-based systems, the tight-binding low-energy model necessarily includes $p_x$, $p_y$, and $p_z$ orbitals. We analyze a potential Cooper-pairing instability from purely repulsive interaction for the moderate electronic correlations using the so-called leading angular harmonics approximation (LAHA). For small and intermediate doping concentrations we find the dominant instabilities to be $d_{x^2-y^2}$-wave, and $s_{\pm}$-wave symmetries, respectively. At the same time, in the absence of the sizable spin fluctuations the intra and interband Coulomb repulsion are of the same strength, which yields the strongly anisotropic behaviour of the superconducting gaps on the Fermi surface in agreement with recent ARPES findings. In addition, we find that the Fermi surface topology for BiS$_2$ layered systems at large electron doping can resembles the doped iron-based pnictide superconductors with electron and hole Fermi surfaces with sufficient nesting between them. This could provide further boost to increase $T_c$ in these systems.Comment: 10 pages, 3 figure

Quantum Monte Carlo study for multiorbital systems with preserved spin and orbital rotational symmetries

We propose to combine the Trotter decomposition and a series expansion of the partition function for Hund's exchange coupling in a quantum Monte Carlo (QMC) algorithm for multiorbital systems that preserves spin and orbital rotational symmetries. This enables us to treat the Hund's (spin-flip and pair-hopping) terms, which is difficult in the conventional QMC method. To demonstrate this, we first apply the algorithm to study ferromagnetism in the two-orbital Hubbard model within the dynamical mean-field theory (DMFT). The result reveals that the preservation of the SU(2) symmetry in Hund's exchange is important, where the Curie temperature is grossly overestimated when the symmetry is degraded, as is often done, to Ising (Z$_2$). We then calculate the $t_{2g}$ spectral functions of Sr$_2$RuO$_4$ by a three-band DMFT calculation with tight-binding parameters taken from the local density approximation with proper rotational symmetry.Comment: 9 pages, 9 figures. Typos corrected, some comments and references adde

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

Multipole expansion for magnetic structures: A generation scheme for symmetry-adapted orthonormal basis set in crystallographic point group

We propose a systematic method to generate a complete orthonormal basis set of multipole expansion for magnetic structures in arbitrary crystal structure. The key idea is the introduction of a virtual atomic cluster of a target crystal, on which we can clearly define the magnetic configurations corresponding to symmetry-adapted multipole moments. The magnetic configurations are then mapped onto the crystal so as to preserve the magnetic point group of the multipole moments, leading to the magnetic structures classified according to the irreducible representations of crystallographic point group. We apply the present scheme to pyrhochlore and hexagonal ABO3 crystal structures, and demonstrate that the multipole expansion is useful to investigate the macroscopic responses of antiferromagnets