Related papers: Electronic structure of the $Sr_{0.4}Ca_{13.6}Cu_{…
The present paper studies, using ab-initio calculations, the influence of the incommensurate structural modulations on the low energy physics of the $Sr\_{14-x}Ca\_xCu\_{24}O\_{41}$ oxides. On-site, nearest-neighbor and…
We studied the effects of the incommensurate structural modulations on the ladder subsystem of the $Sr\_{14-x}Ca\_{x}Cu\_{24}O\_{41}$ family of compounds using ab-initio explicitly-correlated calculations. From these calculations we derived…
The incommensurate composite systems M14Cu24O41 (M=Ca,Sr,La) are based on two fundamental structural units: CuO2 chains and Cu2O3 ladders. We present electronic structure calculations within density functional theory in order to address the…
Based on density functional calculations, we present a detailed theoretical study of the electronic structure and the magnetic properties of the quasi-one dimensional chain cuprate Li_2ZrCuO_4 (Li_2CuZrO_4). For the relevant ratio of the…
Structural properties of the spin chain and ladder compound Sr$_{14}$Cu$_{24}$O$_{41}$ have been studied using diffraction with hard x-rays. Strong incommensurate modulation reflections are observed due to the lattice mismatch of the chain…
A second neighbor $t-J+V$ model for the chain subsystem of the $Sr\_{14}Cu\_{24}O\_{41}$ has been extracted from ab-initio calculations. This model does not use periodic approximation but describes the entire chain through the use of the…
The present paper studies the influence of the structural modulation on the low energy physics of the $Sr_{14-x}Ca_xCu_{24}O_{41}$ oxides, using ab-initio determination of the on-site and nearest neighbor effective parameters. The…
A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-1D…
Neutron diffraction has been used to determine the magnetic structure of Na$_8$Cu$_5$O$_{10}$, a stoichiometric compound containing chains based on edge-sharing CuO$_4$ plaquettes. The chains are doped with 2/5 hole per Cu site and exhibit…
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…
We used fully correlated ab initio calculations to determine the effective parameters of Hubbard and t - J models for the thermoelectric misfit compound $\rm Ca_3Co_4O_9$. As for the $\rm Na_xCoO_2$ family the Fermi level orbitals are the…
Band structure calculations within the local spin-density approximation are presented in order to investigate the electronic and magnetic properties of the zigzag spin-chain compound In$_2$VO$_5$. The essential structural feature of the…
The electronic structures of Sr_{14-x}Ca_{x}Cu24O41 are calculated within the local density approximation. Around the Fermi energy there exist quasi-one-dimensional bands originated from the ladder and chain layers. The nearest-neighbor…
An incommensurate modulated structure was found recently in a light group V element phosphorous in the phase P-IV stable in the pressure range 107-137 GPa. We consider configurations of the Brillouin zone and Fermi sphere within a…
The magnetic structure for the newly discovered iron-arsenide compound \CaFeAs has been studied by neutron powder diffraction. Long-range magnetic order is detected below 85K, with an incommensurate modulation described by the propagation…
Brillouin light scattering spectroscopy was used to probe the room-temperature elasticity of crystalline high-$T_c$ superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$. A complete set of best-estimate elastic constants was obtained using…
The intersection between nonsymmorphic symmetry and electronic correlations has emerged as a platform for topological Kondo semimetallic states and unconventional spin textures. Here we report the synthesis of nonsymmorphic…
We report inelastic light scattering experiments in the spin-chain and ladder system Sr_14-xCa_xCu_24O_41. A depletion of an electronic background is observed for 0 < x < 5 at low temperatures and with light polarization both parallel to…
We have employed first principles calculations to study the electronic structure and magnetic properties of the low-dimensional phosphates, Ba2Cu(PO4)2 and Sr2Cu(PO4)2. Using the self-consistent tight-binding lin- earized muffin-tin orbital…
CaV$_2$O$_4$ is a spin-1 antiferromagnet, where the magnetic vanadium ions are arranged on quasi-one-dimensional (1D) zig-zag chains with potentially frustrated antiferromagnetic exchange interactions. High temperature susceptibility and…