Related papers: $Sr\_{14}Cu\_{24}O\_{41}$ : a complete model for t…
The magnetic interactions in one-dimensional, two-dimensional (2D) and ladder cuprates are evaluated systematically by using small Cu-O clusters. We find that the superexchange interaction J between nearest neighbor Cu spins strongly…
A quasi-one dimensional magnetism was discovered in the post-perovskite CaRuO3 (Ru4+: 4d4, Cmcm), which is iso-compositional with the perovskite CaRuO3 (Pbnm). An antiferromagnetic spin-chain function with -J/kB = 350 K well reproduces the…
We present a detailed calculation of the magnetic couplings between nearest-neighbor and next-nearest-neighbor coppers in the edge-sharing geometry, ubiquitous in many cuprates. In this geometry, the interaction between nearest neighbor…
The five-band Hubbard model for a $d$ band with one electron per site is a model which has very interesting properties when the relevant ions are located at sites with high (e. g. cubic) symmetry. In that case, if the crystal field…
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…
Antiferromagnetic insulators on the diamond lattice are candidate materials to host exotic magnetic phenomena ranging from spin-orbital entanglement to degenerate spiral ground-states and topological paramagnetism. Compared to other…
Materials with strongly correlated electrons exhibit physical properties that are often difficult to predict as they result from the interactions of large numbers of electrons combined with several quantum degrees of freedom. The layered…
The spin-Peierls transition at $T_{SP}$ of spin-$1/2$ chains with isotropic exchange interactions has previously been modeled as correlated for $T > T_{SP}$ and mean field for $T < T_{SP}$. We use correlated states throughout in the…
The strong corrugation of the V4O9 layer in the spin gap system CaV4O9 is examined for its impact on the exchange coupling constants between the spin 1/2 V ions. Local spin density (LSD) calculations show that the V spin occupies a…
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 report on the unexpected uniform spin chain physics in CuNCN, the insulating nitride analog of copper oxides. Based on full-potential band structure calculations, we derive the relevant microscopic parameters, estimate individual…
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…
Using a first principles linear response approach, we study the magnetic exchange interactions J for a series of superconducting cuprates. We reproduce the observed spin-wave dispersions together with other experimental trends, and show…
We present a microscopic model of the spin-gap quantum magnet (CuCl)LaNb2O7 that was previously suggested as a realization of the spin-1/2 frustrated square lattice. Taking advantage of the precise atomic positions from recent crystal…
In so-called $j_\mathrm{eff} = 1/2$ systems, including some iridates and ruthenates, the coherent superposition of $t_\mathrm{2g}$ orbitals in the ground state gives rise to hopping processes that strongly depend on the bond geometry.…
The unusual magnetic properties of a novel low-dimensional quantum ferrimagnet Cu$_2$Fe$_2$Ge$_4$O$_{13}$ are studied using bulk methods, neutron diffraction and inelastic neutron scattering. It is shown that this material can be described…
Starting from \textit{ab-initio} calculations, we derive a five-band Hubbard model to describe the CuO$_2$ chains of LiCu$_2$O$_2$. This model is further simplified to a low-energy effective Heisenberg model with nearest-neighbor (NN)…
We study the spin chain behavior, a transition to 3D magnetic order and the magnitudes of the exchange interactions for the metal-amino acid complex Cu(D,L-alanine)2.H2O, a model compound to investigate exchange couplings supported by…
We report on magnetisation measurements of Sr14-xCaxCu24O41, with 0 <= x <= 12, in magnetic fields up to 16 T. The low temperature magnetic response of the CuO2 spin chains changes strongly upon doping. For x = 0, the ground state with…
Na5Cu3O6, a new member of one dimensional charge ordered chain cuprates, was synthesized via the azide/nitrate route by reacting NaN3, NaNO3 and CuO. According to single crystal X-ray analysis, one dimensional CuO2 chains built up from…