Related papers: $Sr\_{14}Cu\_{24}O\_{41}$ : a complete model for t…
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…
We study the magnetic properties of two types of one dimensional XX spin 1/2 chains. The first type has only nearest neighbor interactions which can be either antiferromagnetic or ferromagnetic and the second type which has both nearest…
Employing first-principles modelling and many-body methods, the magnetic properties of spin-1/2 chain compound NaVOPO$_4$ are explored. The extensive first-principles calculations establish an intricate three-dimensionally coupled model…
The $J_1-J_2$ spin chain model with nearest neighbor $J_1$ and next nearest neighbor anti-ferromagnetic $J_2$ interaction is one of the most popular frustrated magnetic models. This model system has been extensively studied theoretically…
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…
We present a microscopic magnetic model for the spin-liquid candidate volborthite Cu3V2O7(OH)2(H2O)2. The essentials of this DFT-based model are (i) the orbital ordering of Cu(1) 3d 3z2-r2 and Cu(2) 3d 3x2-y2, (ii) three relevant couplings…
A series of accurate ab initio calculations on Cu_pO-q finite clusters, properly embedded on the Madelung potential of the infinite lattice, have been performed in order to determine the local effective interactions in the CuO_2 planes of…
The magnetic anisotropy af a rectangular Cu-O-Cu bond is investigated in second order of the spin-orbit interaction. Such a bond is characteristic for cuprates having edge sharing CuO_2 chains, and exists also in the Cu_3O_4 plane or in…
Accurate ab initio calculations on embedded Cu_4O_{12} square clusters, fragments of the La_2CuO_4 lattice, confirm a value of the nearest neighbor antiferromagnetic coupling (J=124 meV) previously obtained from ab initio calculations on…
We study a spin-5/2 antiferromagnetic trimerized chain substance SrMn3P4O14 using neutron powder diffraction experiments. The coplanar spiral magnetic structure appears below T_N1 = 2.2(1) K. Values of several magnetic structure parameters…
The magnetic susceptibility $\chi(T)$ of spin-1/2 chains is widely used to quantify exchange interactions, even though $\chi(T)$ is similar for different combinations of ferromagnetic $J_1$ between first neighbors and antiferromagnetic…
GeCu2O4 exhibits a tetragonal spinel structure due to the strong Jahn-Teller distortion associated with Cu2+ ions. We show that its magnetic structure can be described as slabs composed of a pair of layers with orthogonally oriented spin…
We investigate magnetic, thermal, and dielectric properties of SrCuTe2O6, which is isostructural to PbCuTe2O6, a recently found, Cu-based 3D frustrated magnet with a corner sharing triangular spin network having dominant first and second…
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 establish exact results for the one-dimensional spin-orbital model for special values of the four-spin interaction $V$ and dimerization parameter $\delta$. The first exact result is at $\delta=1/2$ and $V=-2$. Because we find a very…
Periodic and cluster density-functional theory (DFT) calculations, including DFT+U and hybrid functionals, are applied to study magnetostructural correlations in spin-1/2 frustrated chain compounds CuX2: CuCl2, CuBr2, and a fictitious chain…
We study the effect of impurities on the two types of spin-dimers in the hybrid chain/ladder spin 1/2 quantum magnet Sr$_{14}$Cu$_{24}$O$_{41}$. Four different impurities were used, namely, the non-magnetic Zn (0.0025 and 0.01 per Cu) and…
We study disordered antiferromagnetic spin-1/2 chains with nearest- and further-neighbor interactions using the real-space renormalization-group method. We find that the system supports two different phases, depending on the ratio of the…
Cu$_2$Fe$_2$Ge$_4$O$_{13}$ is a bicomponent compound that consists of Cu dimers and Fe chains with separate energy scale. By inelastic neutron scattering technique with high-energy resolution we observed the indirect Fe - Fe exchange…
Increasingly, nanoscale phase coexistence and hidden broken symmetry states are being found in the vicinity of metal-insulator transitions (MIT), for example, in high temperature superconductors, heavy fermion and colossal magnetoresistive…