Related papers: Magnetic ground state of coupled edge-sharing CuO_…
The electronic states and magnetic properties for the copper oxides containing edge-sharing Cu-O chains such as Li$_2$CuO$_2$, La$_6$Ca$_8$Cu$_{24}$O$_{41}$ and CuGeO$_3$ are systematically studied. The optical conductivity $\sigma(\omega)$…
We apply density functional theory band structure calculations, the coupled-cluster method, and exact diagonalization to investigate the microscopic magnetic model of the spin-1/2 compound Cu2GeO4. The model is quasi-two-dimensional, with…
We study the magnetism of the hole doped CuO2 spin chains in Sr14Cu24O41 by measuring the Electron Spin Resonance (ESR) and the static magnetization M in applied magnetic fields up to 14 T. In this compound, the dimerized ground state and…
This article presents the results of several magnetic phases of doped La$_{2-x}$Sr$_x$CuO$_4$ using density-functional theory with an added Hubbard term (DFT+U). Doping factors from $x=0$ to 0.25 were examined. We found that a bond centered…
We present a theoretical investigation of the electronic and magnetic structure of spinel CdCr_2Te_4 using density functional theory, its extensions via onsite Hubbard U interactions, and a screened-hybrid-functional exchange potential. We…
Magnetization measurements of Sr{14-x}Ca_xCu_{24}O_{41} with 0 <= x <=12 in magnetic fields up to 16 T show that the low-temperature magnetic response of the CuO_2 spin chains changes strongly upon Ca doping. For x=0 quantum statistical…
Identifying and characterizing systems with coupled and competing interactions is central to the development of physical models that can accurately describe and predict emergent behavior in condensed matter systems. This work demonstrates…
The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with different multiplicities enable a detailed study of the charge and…
The electronic and magnetic properties of the delafossite CuFeO2 are investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation as well as the new…
Rutile RuO$_2$ has attracted great interest recently, as its magnetic ground state remains controversial. Experimental studies have reported either nonmagnetic or altermagnetic (AM) ground states in different crystalline samples of RuO$_2$,…
The success of models of coupled two-leg spin ladders in describing the magnetic excitation spectrum of La_[2-x]Ba_xCuO_4 has been widely interpreted as evidence for bond-centered stripes. Here, we determine the magnetic coupling induced by…
Spin-orbit coupling induces a current density in the ground state, which consequently requires a generalization for meta-generalized gradient approximations. That is, the exchange-correlation energy has to be constructed as an explicit…
Neutron scattering experiments were performed on the undoped and hole-doped Ca$_{2+x}$Y$_{2-x}$Cu$_5$O$_{10}$, which consists of ferromagnetic edge-sharing CuO$_2$ chains. It was previously reported that in the undoped…
The ferroelectricity of the spiral magnets LiCu2O2 and LiCuVO4 was examined by calculating the electric polarizations of their spin spiral states on the basis of density functional theory with spin-orbit coupling. Our work unambiguously…
A nonlocal Landau-type free energy functional of the spin density is developed to model the large variety of magnetic states which occur in the magnetic field-temperature phase diagram of magnetoelectric CuFeO$_2$. Competition among…
A coupled spin-electron chain composed of localized Ising spins and mobile electrons is exactly solved in an external magnetic field within the transfer-matrix method. The ground-state phase diagram involves in total seven different ground…
We investigate magnetic excitations in the frustrated zigzag spin-1/2 chain compound $\beta$-TeVO$_4$ by inelastic neutron scattering. In the magnetically ordered ground state, the excitation spectrum exhibits coexisting magnon dispersion,…
On the basis of first principles density functional theory electronic structure calculations as well as classical spin analysis, we explored why the magnetic oxide Li2CuO2, consisting of CuO2 ribbon chains made up of edge-sharing CuO4…
We investigated the magnetic properties of the system CuTe2O5 by susceptibility and electron spin resonance measurements. The anisotropy of the effective g-factors and the ESR linewidth indicates that the anticipated structural dimer does…
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…