Related papers: Electronic Structure of Spin-Chain Compounds: Comm…

We construct frustrated antiferromagnetic spin ladders with m chains for which the exact ground state can be determined in a particular parameter regime. The excitation spectrum is shown rigorously to be gapless ( with gap ) for odd ( even…

We predict that the square lattice layer formed by [Co$_2$N$_2$]$^{2-}$ diamond-like units can host high temperature superconductivity. The layer appears in the stable ternary cobalt nitride, BaCo$_2$N$_2$. The electronic physics of the…

First principles density functional calculations within the local spin density approximation (LSDA) and the generalized gradient approximation (GGA) are reported for pyrochlore Cd$_2$Os$_2$O$_7$ and Cd$_{2}$Re$_{2}$O$_7$. The transition…

We perform charge density functional theory plus $U$ calculation of LaMnO$_3$. While all the previous calculations were based on spin density functionals, our result and analysis show that the use of spin-unpolarized charge-only density is…

We have reproduced band structure calculations from the literature and have used them to analyze in detail the energy landscape around the Fermi level. We found three Van Hove singularities, two below (-230, -54 meV) and one above the Fermi…

We develop a low-energy effective theory for spin-1/2 frustrated two-leg Heisenberg spin ladders. We obtain a new type of interchain coupling that breaks parity symmetry. In the presence of an XXZ-type anisotropy, this interaction gives…

Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the valence band maximum is mainly due to the 4d…

Materials based on a crown ether complex together with magnetic ions, especially Cu(II), can be used to synthesize new low dimesional quantum spin systems. We have prepared the new crown ether complex…

We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also…

First-principles calculations of the electronic structure of members of the $R$NiC$_2$ series are presented, and their Fermi surfaces investigated for nesting propensities which might be linked to the charge-density waves exhibited by…

We investigate weakly coupled quarter-filled ladders with model parameters relevant for NaV_2O_5 using density-matrix renormalization group calculations on an extended Hubbard model coupled to the lattice. NaV2O5 exhibits…

We study the phase diagram of coupled spin-1/2 chains with bilinear and (chiral) three-spin exchange interactions in a magnetic field. The model is soluble on a one-parametric line in the space of coupling constants connecting the limiting…

By combining neutron four-circle diffraction and polarized neutron diffraction techniques we have determined the complex spin structures of a multiferroic, YMn2O5, that exhibits two ferroelectric phases at low temperatures. The obtained…

The electronic structure of a single monatomic gold wire is presented for the first time. It has been obtained with state-of-the-art ab-initio full-potential density-functional (DFT) LMTO (linearized muffin-tin orbital) calculations taking…

The stability of the linear chain structure of three $\alpha$ clusters for $^{12}$C against the bending and fission is investigated in the cranking covariant density functional theory, in which the equation of motion is solved on a 3D…

We have designed a new multi-scale approach for Strongly Correlated Systems by combining the Dynamical Cluster Approximation (DCA) and the recently introduced dual-fermion formalism. This approach employs an exact mapping from a real…

Recent experimental results [A. Rusydi et al., Phys. Rev. Lett. 97, 016403 (2006)] revealed the stability of a peculiar charge density wave (CDW) with odd period (three or five) in the coupled Cu$_2$O$_5$ spin ladders in…

We investigate filling dependence of the zigzag Hubbard ladder, using density matrix renormalization group method. We illustrate the chemical-potential vs. electron-density and spin gap vs. electron density curves, which reflect…

The electrodynamic response of the spin-ladder compound Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$ ($x=0, 3, 9$) has been studied from radiofrequencies up to the infrared. At temperatures below 250 K a pronounced absorption peak appears around 12…

We present the electronic structure of Sr_{1-(x+y)}La_{x+y}Ti_{1-x}Cr_{x}O_{3} investigated by high-resolution photoemission spectroscopy. In the vicinity of Fermi level, it was found that the electronic structure were composed of a Cr 3d…