Related papers: Electronic Structure of Spin-Chain Compounds: Comm…
We study the electronic structure and superconductivity in CuO$_2$ monolayer grown recently on $d$-wave cuprate superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$. Density functional theory calculations indicate significant charge transfer…
Single crystals of a metal organic complex \ce{(C5H12N)CuBr3} (\ce{C5H12N} = piperidinium, pipH for short) have been synthesized and the structure was determined by single-crystal X-ray diffraction. \ce{(pipH)CuBr3} crystallizes in the…
We present a survey of the structural and magnetic properties of submonolayer transition metal dioxides on the (001) surfaces of the heavy face-centered cubic (fcc) noble metals Ir and Pt performed by spin-averaged scanning tunneling…
We show that the layered-structure BaCuS$_2$ is a moderately correlated electron system in which the electronic structure of the CuS layer bears a resemblance to those in both cuprates and iron-based superconductors. Theoretical…
The magnetic structure of the edge sharing cuprate compound Li2CuO2 has been investigated by means of ab initio electronic structure calculations. The first and second neighbor in-chain magnetic interactions are calculated to be -142 K and…
We have combined temperature dependent local structural measurements with first principles density functional calculations to develop a three dimensional local structure model of the misfit system [Ca2CoO3][CoO2]1.61 (referred to as…
Since the discovery of pressure-induced superconductivity in the two-leg ladder system BaFe$_2X_3$ ($X$=S, Se), with the 3$d$ iron electronic density $n = 6$, the quasi-one-dimensional iron-based ladders have attracted considerable…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
An effective low energy field theory is developed for a system of two chains. The main novelty of the approach is that it allows to treat generic intrachain repulsive interactions of arbitrary strength. The chains are coupled by a direct…
The dynamical spin response of doped two-leg ladder antiferromagnets is investigated based on the fermion-spin approach. Our calculations clearly demonstrate a crossover from the incommensurate antiferromagnetism in the weak interchain…
We discuss the electronic structure, lattice dynamics and electron-phonon interaction of newly discovered superconductor LaO$_{0.5}$F$_{0.5}$BiS$_{2}$ using density functional based calculations. A strong Fermi surface nesting at…
The recently-discovered ``ladder'' compound LaCuO$_{2.5}$ has been found to admit hole doping without altering its structure of coupled copper oxide ladders. While susceptibility measurements on the parent compound suggest a spin gap and a…
We report the crystal structure, magnetization measurements, and band-structure calculations for the spin-1/2 quantum magnet CaCu2(SeO3)2Cl2. The magnetic behavior of this compound is well reproduced by a uniform spin-1/2 chain model with…
Recent electronic structure calculations for the prototypical lowdimensional cuprate compounds CaCuO2 ans SrCuO2 performed by Wu et. al. (J. Phys.: Condens. Matter v. 11 p.4637 (1999))are critically reconsidered, applying high precision…
In this paper we study the ground state properties of a ladder Hamiltonian with chiral $SU(2)$-invariant spin interactions, a possible first step towards the construction of truly two dimensional non-trivial systems with chiral properties…
Electronic structure of one of the nickelates (LaNiO$_{2}$) and one of the cuprates (CaCuO$_{2}$) is studied with three self consistent GW-based methods: scGW, sc(GW+Vertex), and quasiparticle self-consistent GW. Low energy features…
The electronic structures of the ground state for several different superconducting materials, such as cuprates, conventional 3-dimensional superconductors, doped semiconductors and low-dimensional systems, are quite different and sometimes…
Based on first principles calculations, the electronic structure of CuTeO$_4$ is discussed in the context of superconducting cuprates. Despite some significant crystallographic differences, we find that CuTeO$_4$ is similar to these…
The locally self-consistent real space multiple scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2x2)O/Cu(001) system, as a function of $d_{O-Cu1}$ -- the height of oxygen above the…
Interfacing unbiased quantum Monte Carlo simulations with state-of-art analytic continuation techniques, we obtain exact numerical results for dynamical density and spin correlations in the attractive Hubbard model, describing a…