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

The iron-based LaFeAsO$_{1-x}$F$_x$ recently discovered by Hosono's group is a fresh theoretical challenge as a new class of high-temperature superconductors. Here we describe the electronic structure of the material and the mechanism of…

We examine the electronic states of Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$ by the ionic and cluster model approach. It is found that self-doped holes are likely to stay on the chain at $x=0$ and the Ca substitution drives the holes to move to…

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…

We present a manifestly rotational invariant formulation of the matrix product method valid for spin chains and ladders. We apply it to 2 legged spin ladders with spins 1/2, 1 and 3/2 and different magnetic structures labelled by the…

Compared to the intensive investigation on the 3d transition-metal (TM)-based spin ladder compounds, less attention has been paid to the ones constructed by the rare-earth (RE) ions. Herein, we report a family of RE-based spin ladder…

We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…

This paper presents the comparative study of LDA calculated electronic structure of new isostructural to iron based systems superconductors (Sr,Ca)Pd2As2 with Tc about 1K and similar but structurally different system BaPd2As2. Despite…

The minimal model to describe many spin chain materials with ferroelectric properties is the Heisenberg model with ferromagnetic nearest neighbor coupling J1 and antiferromagnetic next-nearest neighbor coupling J2. Here we study the…

By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…

The structural, elastic, electronic, Vickers-Hardness, vibrational, Optical and thermodynamical properties of potentially technologically significant superconductors CuRh2S4 and CuRh2Se4 have calculated using density functional theory (DFT)…

By means of DFT-based first-principles calculations, we examine two polymorphs of the newly synthesized 1111-like MgFeSeO as possible new superconducting systems. We have found that the polymorph with blocks [MgO], where Mg atoms are placed…

The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…

A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…

In the family of iron-based superconductors, LaFeAsO-type materials possess the simplest electronic structure due to their pronounced two-dimensionality. And yet they host superconductivity with the highest transition temperature Tc=55K.…

We have performed an angle-resolved photoemission study of the two-leg ladder system Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$ with $x$= 0 and 11. "Underlying Fermi surfaces" determined from low energy spectral weight mapping indicates the…

The fascinating electronic properties of the family of layered organic molecular crystals kappa-(BEDT-TTF)2X where X is an anion (e.g., X=I3, Cu[N(CN)2]Br, Cu(SCN)2) are reviewed. These materials are particularly interesting because of…

The electronic structures of the cubic and tetragonal $\mathrm{MnV}_2\mathrm{O}_4$ have been studied by using hybrid-exchange density functional theory. The computed electronic structure of the tetragonal phase shows an anti-ferro orbital…

Neutron diffraction and 7Li-NMR have been applied to determine the multiferroic system LiCu2O2, which has four chains (ribbon chains) of edge-sharing CuO4 square planes in a unit cell. We have confirmed that there are successive magnetic…

We investigate the magnetic properties of the Cu-O planes in stoichiometric Sr$_{n-1}$Cu$_{n+1}$O$_{2n}$ (n=3,5,7,...) which consist of CuO double chains periodically intergrown within the CuO$_2$ planes. The double chains break up the…

In this work we study the interplay between the crystal structure and magnetism of the pyroarsenate \alpha-Cu_2As_2O_7 by means of magnetization, heat capacity, electron spin resonance and nuclear magnetic resonance measurements as well as…