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Neutron scattering from single crystals has been used to determine the magnetic structure and magnon dynamics of FePS3, an S = 2 Ising-like quasi-two-dimensional antiferromagnet with a honeycomb lattice. The magnetic structure has been confirmed to have a magnetic propagation vector of kM = [011/2] and the moments are collinear with the normal to the ab planes. The magnon data could be modeled using a Heisenberg Hamiltonian with a single-ion anisotropy. Magnetic interactions up to the third in-plane nearest neighbor needed to be included for a suitable fit. The best fit parameters for the in-plane exchange interactions were J1 = 1.46, J2 = -0.04, and J3 = -0.96 meV. The single-ion anisotropy is large, Δ=2.66 meV, explaining the Ising-like behavior of the magnetism in the compound. The interlayer exchange is very small, J' = -0.0073 meV, proving that FePS3 is a very good approximation to a two-dimensional magnet. [ABSTRACT FROM AUTHOR]

We report detailed neutron scattering studies on Ba2Cu3O4Cl2. The compound consists of two interpenetrating sublattices of Cu, labeled as CuA and CuB, each of which forms a square-lattice Heisenberg antiferromagnet. The two sublattices order at different temperatures and effective exchange couplings within the sublattices differ by an order of magnitude. This yields an inelastic neutron spectrum of the CuA sublattice extending up to 300 meV and a much weaker dispersion of CuB going up to around 20 meV. Using a single-band Hubbard model we derive an effective spin Hamiltonian. From this, we find that linear spin-wave theory gives a good description to the magnetic spectrum. In addition, a magnetic field of 10 T is found to produce effects on the CuB dispersion that cannot be explained by conventional spin-wave theory [ABSTRACT FROM AUTHOR]

The magnetic structure of the quasi-two-dimensional antiferromagnet NiPS3 has been determined by magnetometry and a variety of neutron diffraction techniques. The experiments show that the samples must be carefully handled, as gluing influences the magnetometry measurements while preferred orientation complicates the interpretation of powder diffraction measurements. Our global set of consistent measurements show numerous departures from previously published results. We show that the compound adopts a k = [010] antiferromagnetic structure with the moment directions mostly along the a axis, and that the paramagnetic susceptibility is isotropic. The critical behavior was also investigated through the temperature dependence of the magnetic Bragg peaks below the Néel temperature. [ABSTRACT FROM AUTHOR]

Two-dimensional magnetic systems with continuous spin degrees of freedom exhibit a rich spectrum of thermal behaviour due to the strong competition between fluctuations and correlations. When such systems incorporate coupling via the anisotropic dipolar interaction, a discrete symmetry emerges, which can be spontaneously broken leading to a low-temperature ordered phase. However, the experimental realisation of such two-dimensional spin systems in crystalline materials is difficult since the dipolar coupling is usually much weaker than the exchange interaction. Here we realise two-dimensional magnetostatically coupled XY spin systems with nanoscale thermally active magnetic discs placed on square lattices. Using low-energy muon-spin relaxation and soft X-ray scattering, we observe correlated dynamics at the critical temperature and the emergence of static long-range order at low temperatures, which is compatible with theoretical predictions for dipolar-coupled XY spin systems. Furthermore, by modifying the sample design, we demonstrate the possibility to tune the collective magnetic behaviour in thermally active artificial spin systems with continuous degrees of freedom.

Present in bacterial and mitochondrial membranes, cardiolipins have a unique dimeric structure, which carries up to two charges (i.e., one per phosphate group) and, under physiological conditions, can be unprotonated or singly protonated. Exhaustive models and characterization of cardiolipins are to date scarce; therefore we propose an ab initio parametrization of cardiolipin species for molecular simulation consistent with commonly used force fields. Molecular dynamics simulations using these models indicate a protonation dependent lipid packing. A peculiar interaction with solvating mono- and divalent cations is also observed. The proposed models will contribute to the study of the assembly of more realistic bacterial and mitochondrial membranes and the investigation of the role of cardiolipins for the biophysical and biochemical properties of membranes and membrane-embedded proteins.