Finding new compounds and their crystal structures is an essential step to new materials discoveries. We demonstrate how this search can be accelerated using a combination of machine learning techniques and high-throughput ab initio computations. Using a probabilistic model built on an experimental crystal structure database, novel compositions that are most likely to form a compound, and their most-probable crystal structures, are identified and tested for stability by ab initio computations. We performed such a large-scale search for new ternary oxides, discovering 209 new compounds with a limited computational budget. A list of these predicted compounds is provided, and we discuss the chemistries in which high discovery rates can be expected.

/pdf/finding-nature-s-missing-ternary-oxide-compounds-using-57rq9syb2q.pdf

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

Linking two smoke rings or tying a single ring into a knot is no easy feat. Now, however, such topological vortices are created in water using 3D-printed hydrofoils. High-speed imaging shows how the linked rings spontaneously separate, and the knots are able to free themselves. Similar fluid dynamics may also be relevant in plasmas, quantum fluids and optics.

Creation and dynamics of knotted vortices

The existence of new compounds is often postulated by solid state chemists by replacing an ion in the crystal structure of a known compound by a chemically similar ion. In this work, we present how this new compound discovery process through ionic substitutions can be formulated in a mathematical framework. We propose a probabilistic model assessing the likelihood for ionic species to substitute for each other while retaining the crystal structure. This model is trained on an experimental database of crystal structures, and can be used to quantitatively suggest novel compounds and their structures. The predictive power of the model is demonstrated using cross-validation on quaternary ionic compounds. The different substitution rules embedded in the model are analyzed and compared to some of the traditional rules used by solid state chemists to propose new compounds (e.g., ionic size).

http://web.mit.edu/ceder/publications/Hautier_Ceder_ionic_substitutions.pdf

Data Mined Ionic Substitutions for the Discovery of New Compounds

There is an increasing understanding of the mechanisms underlying the development of magnetoelectric coupling and multiferroic order in both single-phase and composite materials. The investigations underlying this advance include a range of studies on thin films, which are expected to play an important role in the development of novel magnetoelectric devices. The properties of both single-phase and composite systems are widely studied. While single-phase materials can exhibit rich spin-charge coupling physics, the magnetizations, polarizations, and transition temperatures are often too small to be innately useful for device design. Conversely, a number of ferromagnetic–piezoelectric composites can show strong magnetoelectric coupling at ambient temperatures, which develops as a product-property mediated by elastic deformation, making these systems more directly amenable to fabricating devices. In this review, we provide a short overview of the mechanisms for magnetoelectric coupling in multiferroics, together with a discussion of how this magnetoelectric coupling is relevant for designing new multiferroic devices, including magnetic field sensors, dual electric and magnetic field tunable microwave and millimetre wave devices and miniature antennas. We present a brief summary of some of the significant results in studies on thin-film multiferroics, with an emphasis on single-phase materials, and covering systems where the magnetic and ferroelectric transitions fall at the same temperature as well as systems where they fall at different temperatures.

https://iopscience.iop.org/article/10.1088/0022-3727/44/24/243001/pdf

Introduction to magnetoelectric coupling and multiferroic films

Charge-modulated states are investigated through resonant X-ray scattering in two cuprate families. This work provides insights on the origin and the microscopic description of charge order, and on its interplay with superconductivity.

https://qmlab.ubc.ca/ARPES/PUBLICATIONS/Articles/CDW_symmetry.pdf

Symmetry of charge order in cuprates

T. Finger,1 D. Senff,1 K. Schmalzl,2 W. Schmidt,2 L. P. Regnault,3 P. Becker,4 L. Bohatỳ,4 and M. Braden1,* 1II. Physikalisches Institut, Universität zu Köln, Zülpicher Str. 77, D-50937 Köln, Germany 2Institut für Festkörperforschung, Forschungszentrum Jülich GmbH, JCNS at ILL, 38042 Grenoble Cedex 9, France 3Institut Nanosciences et Cryogénie, CEA-Grenoble, DRFMC-SPSMS-MDN, 38054 Grenoble Cedex 9, France 4Institut für Kristallographie, Universität zu Köln, Zülpicher Str. 49b, D-50674 Köln, Germany Received 5 November 2009; revised manuscript received 9 December 2009; published 18 February 2010

/pdf/electric-field-control-of-the-chiral-magnetism-of-48e39g2z7s.pdf

Electric-field control of the chiral magnetism of multiferroic MnWO 4 as seen via polarized neutron diffraction

Spin correlations in La2-xSrxCoO4 (0.3 0.3 exhibits incommensurate spin ordering with the modulation closely following the amount of doping. These incommensurate phases strongly resemble the stripe phases observed in cuprates and nickelates, but incommensurate magnetic ordering appears only at larger Sr content in the cobaltates due to a reduced charge mobility.

Magnetic correlations in La2-xSrxCoO4 studied by neutron scattering: possible evidence for stripe phases.

The magnetic correlations in the charge and orbital ordered manganite ${\text{La}}_{1/2}{\text{Sr}}_{3/2}{\text{MnO}}_{4}$ have been studied by elastic and inelastic neutron scattering techniques. Out of the well-defined charge exchange (CE)-type magnetic structure with the corresponding magnons, a competition between CE-type and ferromagnetic fluctuations develops. Whereas ferromagnetic correlations are fully suppressed by the static CE-type order at low temperature, elastic and inelastic CE-type correlations disappear with the melting of the charge-orbital order at high temperature. In its charge-orbital disordered phase, ${\text{La}}_{1/2}{\text{Sr}}_{3/2}{\text{MnO}}_{4}$ exhibits a dispersion of ferromagnetic correlations, which remarkably resembles the magnon dispersion in ferromagnetically ordered metallic perovskite manganites.

/pdf/melting-of-magnetic-correlations-in-charge-orbital-ordered-1c8scnury4.pdf

Melting of magnetic correlations in charge-orbital ordered La 1 / 2 Sr 3 / 2 MnO 4 : Competition of ferromagnetic and antiferromagnetic states

Overdoped La0.42Sr1.58MnO4 exhibits a complex ordering of charges, orbitals, and spins. Neutron diffraction experiments reveal three incommensurate and one commensurate order parameters to be tightly coupled. The position and the shape of the distinct superstructure scattering as well as higher-order signals are inconsistent with a harmonic charge and spin-density-wave picture but point to a stripe arrangement in which ferromagnetic zigzag chains are disrupted by excess Mn(4+).

/pdf/evidence-for-charge-orbital-and-spin-stripe-order-in-an-2a7zjq73qs.pdf

Evidence for charge orbital and spin stripe order in an overdoped manganite.

La 1-x A x CoO 3 (A=Ca,SrおよびBa)における磁気転移および構造転移

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