We present a program (spinvert; http://spinvert.chem.ox.ac.uk) for refinement of magnetic diffuse scattering data for frustrated magnets, spin liquids, spin glasses, and other magnetically disordered materials. The approach uses reverse Monte Carlo refinement to fit a large configuration of spins to experimental powder neutron diffraction data. Despite fitting to spherically averaged data, this...

Within the BaFe2As2 crystal lattice, we partially substitute thallium for barium and report the effects of interlayer coupling in Ba(1-x)Tl(x)Fe2As2 crystals. We demonstrate the unusual effects of magneto-elastic coupling and charge doping in this iron-arsenide material, whereby Néel temperature rises with small x, and then falls with additional x. Specifically, we find that Néel and structural...

The crucial role of water in the engine of life have encouraged many researchers in studying, both theoretically and experimentally, the possible "structure" of water. Many properties of water have been related to the interplay between two distinct and interconverting structural species, namely the low-density water (LDW) and the high-density water (HDW). Supported by the results obtained with ...

Measurements of the low-energy electronic structure in Gd2PdSi3 and Tb2PdSi3 by means of angle-resolved photoelectron spectroscopy reveal a Fermi surface consisting of an electron barrel at the Gamma point surrounded by spindle-shaped electron pockets originating from the same band. The calculated momentum-dependent RKKY coupling strength is peaked at the 1/2GammaK wave vector, which coincides ...

To observe the ionized status of the amino acid residues in proteins at different pH (protein pH titration in the crystalline state) by neutron diffraction, hen egg-white lysozyme was crystallized over a wide pH range (2.5-8.0). Crystallization phase diagrams at pH 2.5, 6.0 and 7.5 were determined. At pH < 4.5 the border between the metastable region and the nucleation region shifted to the lef...

Large meteorite impacts cause great changes to geologic features on Earth, ranging from cratering and ejecta blankets to phase transformations in minerals. In this report we describe the effect of a shock wave on the crystallographic orientation of quartz crystals in quartzite from the Vredefort impact site in South Africa. Preferred orientation of bulk quartzite samples was measured by time-of...

MnCoGe-based compounds undergo a giant negative thermal expansion (NTE) during the martensitic structural transition from Ni2In-type hexagonal to TiNiSi-type orthorhombic structure. High-resolution neutron diffraction experiments revealed that the expansion of unit cell volume can be as large as ΔV/V ∼ 3.9%. The optimized compositions with concurrent magnetic and structural transitions have bee...

The atomic pair distribution functions (PDF) of four powder samples of YBa2Cu3O6+x (x=0.25, 0.45, 0.65, 0.94) at 15 K have been measured by means of pulsed neutron diffraction. The PDF is modelled using a full-profile fitting approach to yield structural parameters. In contrast to earlier XAFS work we find no evidence of a split apical oxygen site. However, a slightly improved fit over the aver...

The laminar perovskite Ca3Ru2O7 naturally forms ferromagnetic double layers of alternating moment directions, as in the spin-valve superlattices. The mechanism of the huge magnetoresistive effect in the material has been controversial due to a lack of clear understanding of various magnetic phases and phase transitions. In this neutron diffraction study in a magnetic field, we identify four dif...

Neutron diffraction measurements have been performed on polycrystalline Fe1−xO swüstited up to 20.3 GPa using a large-volume moissanite anvil cell at room temperature to examine the existence of long-range magnetic ordering in the high-pressure rhombohedral phase of the material. This investigation is crucial for understanding the nature of high-pressure phase transitions in Fe1−xO. Low tempera...