X-ray and neutron scattering

Abstract:

In the rapidly expanding field of topological materials there is growing interest in systems whose topological electronic band features can be induced or controlled by magnetism. Magnetic Weyl semimetals, which contain linear band crossings near the Fermi level, are of particular interest owing to their exotic charge and spin transport properties. Up to now, the majority of magnetic Weyl semimetals have been realized in ferro- or ferrimagnetically ordered compounds, but a disadvantage of these materials for practical use is their stray magnetic field which limits the minimum size of devices. Here we show that Weyl nodes can be induced by a helical spin configuration, in which the magnetization is fully compensated. Using a combination of neutron diffraction and resonant elastic x-ray scattering, we find that below TN = 14.5 K the Eu spins in EuCuAs develop a planar helical structure which induces two quadratic Weyl nodes with Chern numbers C = ±2 at the A point in the Brillouin zone.

Abstract:

The description of crystal structures is given starting with some fundamental notions of crystal symmetry. The topics of lattices and space groups are briefly introduced and how these can be used with unit cell contents to describe the crystal structure. This leads to crystallographic databases where information on crystal structures is stored and can be searched. A brief discussion on refinement of diffraction information is given, together with the resulting geometric parameters.

Abstract:

The notion of periodicity in crystals is examined and how this can be varied in practice. In particular, the article discusses first of all the concept of superstructures, in which some sort of alternating motif occurs thus changing the repeat distance in a lattice. Crystals of this type are often incorrectly called in the literature superlattices: first of all they cannot be called lattices at all as they consist of atoms (a lattice must only consist of points). In any case such a superstructure is formed from a sublattice rather than a superlattice. In addition, some crystals do not have normal periodicity within a three-dimensional space, and are known as aperiodic crystals. Despite being aperiodic, they are still ordered. In mathematical terms they can by described with respect to a higher-dimension space and then projected back onto three dimensions. This generalizes our notion of what is meant by a crystal.

Abstract:

The topology of amorphous materials can be affected by mechanical forces during compression or milling, which can induce material densification. Here, we show that densified amorphous silica (SiO₂) fabricated by cold compression of siliceous zeolite (SZ) is permanently densified, unlike densified glassy SiO₂ (GS) fabricated by cold compression although the X-ray diffraction data and density of the former are identical to those of the latter. Moreover, the topology of the densified amorphous SiO₂ fabricated from SZ retains that of crystalline SZ, whereas the densified GS relaxes to pristine GS after thermal annealing. These results indicate that it is possible to design new functional amorphous materials by tuning the topology of the initial zeolitic crystalline phases.

Abstract:

In this work, we present a variable-temperature ²³Na NMR and variable-temperature and variable-frequency electron paramagnetic resonance (EPR) analysis of the local structure of a layered P2 Na-ion battery cathode material, Na_0.67[Mg_0.28Mn_0.72]O₂ (NMMO). For the first time, we elucidate the superstructure in this material by using synchrotron X-ray diffraction and total neutron scattering and show that this superstructure is consistent with NMR and EPR spectra. To complement our experimental data, we carry out ab initio calculations of the quadrupolar and hyperfine ²³Na NMR shifts, the Na⁺ ion hopping energy barriers, and the EPR g-tensors. We also describe an in-house simulation script for modeling the effects of ionic mobility on variable-temperature NMR spectra and use our simulations to interpret the experimental spectra, available upon request. We find long-zigzag-type Na ordering with two different types of Na sites, one with high mobility and the other with low mobility, and reconcile the tendency toward Na⁺/vacancy ordering to the preservation of local electroneutrality. The combined magnetic resonance methodology for studying local paramagnetic environments from the perspective of electron and nuclear spins will be useful for examining the local structures of materials for devices.