Related papers: Electronic structure of the zigzag spin-chain comp…
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…
For quasi-one dimensional quantum spin systems theory predicts the occurrence of a confinement of spinon excitation due to interchain couplings. Here we investigate the system SrCo2V2O8, a realization of the weakly-coupled Ising-like XXZ…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
We investigate the possible types of coupling between ferroelectricity and magnetism for the zig-zag spin chain multiferroic LiCu2O2 compound. We construct a multi-order parameter phenomenological model for the material based on a group…
Bandstructure calculations with different spin arrangement for the spin-chain compound MgVO_3 have been performed, and paramagnetic as well as magnetic solutions with ferro- and antiferromagnetically ordered chains are found, the magnetic…
We have investigated the magnetic and magnetocaloric properties of antiferromagnetic Ising spin chain CoV$_{2}$O$_{6}$ by magnetization and heat capacity measurements. Both monoclinic $\alpha$-CoV$_{2}$O$_{6}$ and triclinic…
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…
We investigate magnetic properties of a two-dimensional periodic structure with Ising spins and antiferromagnetic nearest neighbor interaction. The structure is topologically equivalent to the Archimedean (3,12^2) lattice. The ground state…
Here we have performed detailed first principles calculations for the electronic structure and magnetic properties of Ba$_6$Cr$_2$S$_{10}$ to study the origin of the anti-ferromagnetic exchange interaction between spins on Cr ions for the…
Using thermodynamic measurements and density-functional band-structure calculations, we explore magnetic behavior of SrCuTe2O6. Despite being a structural sibling of a three-dimensional frustrated system PbCuTe2O6, this spin-1/2 quantum…
Magnetic correlations of two iso-structural quasi-one-dimensional (1D) antiferromagnetic spin-chain compounds Sr$M_2$V$_2$O$_8$ ($M$ = Co, Mn) have been investigated by magnetization and powder neutron diffraction. Two different collinear…
We have investigated the structural and magnetic transitions in CsCoO$_2$ using calorimetric measurements, neutron powder diffraction (NPD), density functional theory (DFT) calculations and muon-spin relaxation ($\mu$SR) measurements.…
Two magnetic ordering transitions are found in InMnO3, the paramagnetic to antiferromagnetic transition near ~118 K and a lower possible spin rotation transition near ~42 K. Multiple length scale structural measurements reveal enhanced…
The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…
The electronic band structures of orthorhombic (oP28) and monoclinic (mC28) MnSb_2S_4 were investigated with ab initio calculations in the local spin density approximation (LSDA) to the density functional theory (DFT). An analysis of the…
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…
The quasi-one-dimensional Ising spin chain system $\alpha$-CoV$_2$O$_6$ is considered to exhibit fascinating magnetic properties at lower temperatures. We comprehensively study magnetic properties and lattice dynamics using a combination of…
The low-temperature structure of the frustrated spin-chain compound Ca$_3$Co$_2$O$_6$ is determined by the ground state of the 2D Ising model on the triangular lattice. At high-temperatures it transforms to the honeycomb magnetic structure.…
The present study shows that the electronic structure of the $\beta$-$AV\_6O\_{15}$ family of compounds ($A = Sr, Ca, Na ...$) is based on weakly interacting two-leg ladders, in contrast with the zig-zag chain model one could expect from…
The electronic structure and magnetism of Sr$_2$CeIrO$_6$, an Ir-based double perovskite system has been investigated using first-principles calculations. We found that a strong spin-orbit coupling dictate the electronic and magnetic…