Related papers: Exchange constants in molecule-based magnets deriv…
We report on the microscopic model of the recently synthesized one-dimensional quantum magnet (NO)Cu(NO3)3. Applying density functional theory band structure calculations, we obtain a leading antiferromagnetic exchange coupling J ~ 200 K,…
We present density functional calculations on the molecule based S=1/2 antiferromagnetic chain compound Cu PM(NO3)2 (H2O)2; PM = pyrimidine. The properties of the ferro- and antiferromagnetic state are investigated at the level of the local…
From experimental and theoretical analyses of magnetic and specific-heat properties, we present the complete magnetic phase diagram of the quasi-one-dimensional antiferromagnet Cu(N$_2$H$_5$)$_2$(SO$_4$)$_2$. On cooling and at zero magnetic…
We perform first-principles calculations of multiferroic Ca$_3$CoMnO$_6$ and evaluate the exchange coupling constants using the Green's function method. We clarify the effect of intra-chain and inter-chain exchange interactions on magnetic…
We study exchange couplings in the organic magnets copper(II) phthalocyanine (Cu(II)Pc) and manganese(II) phthalocyanine (Mn(II)Pc) by a combination of Green's function perturbation theory and \textsl{ab initio} density-functional theory…
Pulsed-field magnetization experiments (fields $B$ of up to 85 T and temperatures $T$ down to 0.4 K) are reported on nine organic Cu-based two-dimensional (2D) Heisenberg magnets. All compounds show a low-$T$ magnetization that is concave…
We investigate the structural and magnetic properties of two molecule-based magnets synthesized from the same starting components. Their different structural motifs promote contrasting exchange pathways and consequently lead to markedly…
We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…
We have investigated the quasi-one dimensional Ni-chain compound PbMn$_2$Ni$_6$Te$_2$O$_{18}$ using theoretical DFT calculations, inelastic neutron scattering and optical spectroscopy in order to understand the nature of magnetic exchange…
A microscopic magnetic model for alpha-Cu2P2O7 is evaluated in a combined theoretical and experimental study. Despite a dominant intradimer coupling J1, sizable interdimer couplings enforce long-range magnetic ordering at T_N=27 K. The spin…
Estimating the intrachain and interchain exchange constants in BaCu2X2O7 (X=Ge,Si) by means of density-functional calculations within the local spin-density approximation (LSDA) we find the Ge compound to be a more ideal realization of a…
The spin-1/2 alternating Heisenberg chain system Na$_3$Cu$_2$SbO$_6$ features two relevant exchange couplings: $J_{1a}$ within the structural Cu$_2$O$_6$ dimers and $J_{1b}$ between the dimers. Motivated by the controversially discussed…
Using a mixed-ligand synthetic scheme, we create a family of quasi-two-dimensional antiferromagnets, namely, [Cu(HF$_2$)(pyz)$_2$]ClO$_4$ [pyz = pyrazine], [Cu$L_2$(pyz)$_2$](ClO$_4$)$_2$ [$L$ = pyO = pyridine-N-oxide and 4-phpyO =…
A well-known connection between the magnetic susceptibility and the effective exchange parameter is analyzed. It is shown that all current computational schemes use a long-wave approximation which is suitable only for localized moments…
Absence of magnetic ordering in Bi$_3$Mn$_4$O$_{12}$(NO$_3$), (BMNO) which has a magnetic subsystem that consists of honeycomb bi-layers of Mn$^{4+}$ ions with spin S=3/2, has raised the expectation that its ground state is strongly…
We report on a comprehensive characterization of the newly synthesized Cu$^{2+}$-based molecular magnet [Cu(pz)$_2$(2-HOpy)$_2$](PF$_6$)$_2$ (CuPOF), where pz = C$_4$H$_4$N$_2$ and 2-HOpy = C$_5$H$_4$NHO. From a comparison of theoretical…
To understand spin interactions in materials of the Cu$_2$Sb structure type, inelastic neutron scattering of Fe$_2$As single crystals was examined at different temperatures and incident neutron energies. The experimental phonon spectra…
The new antiferromagnetic (AF) compound BaCu_2Si_2O_7 is studied by magnetic susceptibility and neutron scattering techniques. The observed behavior is dominated by the presence of loosely coupled S=1/2 chains with the intrachain AF…
Experimental data for the magnetic susceptibility and magnetostriction of CuGeO_3 are analyzed within a one-dimensional antiferromagnetic model with nearest ({J_1}) and next-nearest neighbour interactions ({J_2}). We show that the ratio of…
The magnetic properties of the two isostructural molecule-based magnets, Ni(NCS)$_{2}$(thiourea)$_{2}$, $S$ = 1, [thiourea = SC(NH$_2$)$_2$] and Co(NCS)$_{2}$(thiourea)$_{2}$, $S$ = 3/2, are characterised using several techniques in order…