HighScore with the Plus option (HighScore Plus) is the commercial powder diffraction analysis software from PANalytical. It has been in constant development over the last 13 years and has evolved into a very complete and mature product. In this paper, we present a brief overview of the suite focusing on the latest additions and its user-friendliness. The introduction briefly touches some basic ideas behind HighScore and the Plus option.

We performed neutron single crystal and synchrotron X-ray powder diffraction experiments in order to investigate the magnetic and crystal structures of the conductive layered triangular-lattice antiferromagnet PdCrO2 with a putative spin chirality, which contributes to an unconventional anomalous Hall effect. We revealed that the ground-state magnetic structure is a commensurate and nearly-coplanar 120• spin structure. The 120• plane in different Cr layers seem to tilt with one another, leading to a small non-coplanarity. Such a small but finite non-coplanar stacking of the 120• planes gives rise to a finite scalar spin chirality, which may be responsible for the unconventional nature of the Hall effect of PdCrO2.

Electron, neutron, and synchrotron X-ray diffraction together with transmission electron microscopy studies reveal the spontaneous formation of a complex superlattice in bulk samples of the perovskite KLaMnWO 6 . The superlattice structure, which possesses P42m space group symmetry with a = 40.0637(7) A ˚and c = 8.1306(3) A ˚, results from a two-dimensional compositional modulation of the A-site cations (K þ and La 3þ ), combined with a complex pattern of tilts involving the corner connected octahedra. The basic pattern of octahedral tilting involves out-of-phase tilts of neighboring octahedra about the pseudocubic a and b axes (aac 0 tilting). Unexpectedly, the out-of-phase tilting is disrupted in both directions by an in-phase tilt once every five octahedra. The occurrence of regularly repeating, well-separated in-phase tilts helps to alleviate strains that arise from formation of the compositionally modulated chessboard superlattice.

Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum. We study the magnetoelectric coupling in YMnO 3 single crystal, in which a part of Mn 3+ ions is substituted by nonmagnetic Ga 3+ ions. While the antiferromagnetic ordering temperature is gradually suppressed by Ga doping, the magnetocapacitance is enhanced by two orders of magnitude, which we attribute to the lifting of frustration of interlayer spin interactions in doped samples. We also find that the dielectric constant anomaly below magnetic ordering temperature is strongly anisotropic, which we explain using a phenomenological Landau description of ferroelectric antiferromagnets.

Abstract.We have studied YMnO 3 by high-temperature synchrotron X-ray powder diffraction, and have carried out differential thermal analysis and dilatometry on a single crystal sample. These experiments show two phase transitions at about 1100K and 1350K, respectively. This demonstrates the existence of an intermediate phase between the room temperature ferroelectric and the high temperature centrosymmetric phase. This study identifies for the first time the different high-temperature phase transitions in YMnO 3 .

The high-pressure (HP) behavior of Fe­(IO3)3 was studied up to 35 GPa using powder X-ray diffraction, infrared micro-spectroscopy, and ab initio density-functional theory calculations. Fe­(IO3)3 shows a pressure-induced structural phase transition at 15–22 GPa. Powder X-ray diffraction was employed to obtain the structure of the HP phase. This phase can be described by the same space group (P63) as the low-pressure phase but with a substantial different c/a ratio. This conclusion is supported by our computational simulations. The discovered phase transition involves a large volume collapse and a change in the coordination polyhedron of iodine, being a first-order transition. It also produces substantial changes in the infrared and Raman vibrational spectra. The pressure dependences of infrared and Raman phonon frequencies and unit-cell parameters have been obtained. A mode assignment is proposed for phonons based upon ab initio calculations. The bulk modulus of the two phases was obtained by fitting a Birch–Murnaghan equation of state to synchrotron X-ray powder diffraction data resulting in B 0 = 55(2) GPa for the low-pressure phase and B 0 = 73(9) GPa for the HP phase. Calculations gave B 0 = 36(1) GPa and B 0 = 48(3) GPa for the same phases, respectively. The results are compared with other iodates, in particular LiIO3, for which we have also performed density-functional theory calculations. A possible mechanism driving the observed phase transition will be discussed.

We report the observation of multiferroicity in a clinopyroxene NaFeGe(2)O(6) polycrystal from the investigation of its electrical and magnetic properties. Following the previously known first magnetic transition at T(N1) = 13 K, a second magnetic transition appears at T(N2) = 11.8 K in the temperature dependence of the magnetization. A ferroelectric polarization starts to develop clearly at T(N2) rather than T(N1) and its magnitude increases up to ~13 μC m(-2) at 5 K, supporting the idea that the ferroelectric state in NaFeGe(2)O(6) stems from a helical spin order stabilized below T(N2). When a magnetic field of 90 kOe is applied, the electric polarization decreases to 9 μC m(-2) and T(N2) slightly increases by 0.5 K. At intermediate magnetic fields, around 28 and 78 kOe, anomalies in the magnetoelectric current, magnetoelectric susceptibility, and field derivative of magnetization curves are found, indicating field-induced spin-state transitions. Based on these electrical and magnetic properties, we provide a detailed low temperature phase diagram up to 90 kOe, and discuss the nature of each phase of NaFeGe(2)O(6).

No abstract