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Register a new userDesigning Disorder into Crystalline Materials
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Crystals are a state of matter characterised by periodic order. Yet crystalline materials can harbour disorder in many guises, such as non-repeating variations in composition, atom displacements, bonding arrangements, molecular orientations, conformations, charge states, orbital occupancies, or magnetic structure. Disorder can sometimes be random, but more usually it is correlated. Frontier research into disordered crystals now seeks to control and exploit the unusual patterns that persist within these correlated disordered states in order to access functional responses inaccessible to conventional crystals. In this review we survey the core design principles at the disposal of materials chemists that allow targeted control over correlated disorder. We show how these principles---often informed by long-studied statistical mechanical models---can be applied across an unexpectedly broad range of materials, including organics, supramolecular assemblies, oxide ceramics, and metal--organic frameworks. We conclude with a forward-looking discussion of the exciting link to function in responsive media, thermoelectrics, topological phases, and information storage.
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The field of Materials Science is concerned with, e.g., properties and performance of materials. An important class of materials are crystalline materials that usually contain ``dislocations -- a line-like defect type. Dislocation decisively determine many important materials properties. Over the past decades, significant effort was put into understanding dislocation behavior across different length scales both with experimental characterization techniques as well as with simulations. However, for describing such dislocation structures there is still a lack of a common standard to represent and to connect dislocation domain knowledge across different but related communities. An ontology offers a common foundation to enable knowledge representation and data interoperability, which are important components to establish a ``digital twin. This paper outlines the first steps towards the design of an ontology in the dislocation domain and shows a connection with the already existing ontologies in the materials science and engineering domain.
Spin-orbit coupling (SOC), the core of numerous condensed-matter phenomena such as nontrivial band gap, magnetocrystalline anisotropy, etc, is generally considered to be appreciable only in heavy elements, detrimental to the synthetization and application of functional materials. Therefore, amplifying the SOC effect in light elements is of great importance. Here, focusing on 3d and 4d systems, we demonstrate that the interplay between crystal symmetry and electron correlation can dramatically enhance the SOC effect in certain partially occupied orbital multiplets, through the self-consistently reinforced orbital polarization as a pivot. We then provide design principles and comprehensive databases, in which we list all the Wyckoff positions and site symmetries, in all two-dimensional (2D) and three-dimensional crystals that potentially have such enhanced SOC effect. As an important demonstration, we predict nine material candidates from our selected 2D material pool as high-temperature quantum anomalous Hall insulators with large nontrivial band gaps of hundreds of meV. Our work provides an efficient and straightforward way to predict promising SOC-active materials, releasing the burden of requiring heavy elements for next-generation spin-orbitronic materials and devices.
In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it contains information about all the electrons in the system. With increasing utilization of machine-learning tools in materials sciences, a data-rich object like the charge density can be utilized in a wide range of applications. The database presented here provides a modern and user-friendly interface for a large and continuously updated collection of charge densities as part of the Materials Project. In addition to the charge density data, we provide the theory and code for changing the representation of the charge density which should enable more advanced machine-learning studies for the broader community.
Designing new 2D systems with tunable properties is an important subject for science and technology. Starting from graphene, we developed an algorithm to systematically generate 2D carbon crystals belonging to the family of graphdiynes (GDYs) and having different structures and sp/sp2 carbon ratio. We analyze how structural and topological effects can tune the relative stability and the electronic behavior, to propose a rationale for the development of new systems with tailored properties. A total of 26 structures have been generated, including the already known polymorphs such as {alpha}-, b{eta}- and {gamma}-GDY. Periodic density functional theory calculations have been employed to optimize the 2D crystal structures and to compute the total energy, the band structure, and the density of states. Relative energies with respect to graphene have been found to increase when the values of carbon sp/sp2 ratio increase, following however different trends based on the peculiar topologies present in the crystals. These topologies also influence the band structure giving rise to semiconductors with a finite bandgap, zero-gap semiconductors displaying Dirac cones, or metallic systems. The different trends allow identifying some topological effects as possible guidelines in the design of new 2D carbon materials beyond graphene.
Charge transport in crystalline organic semiconductors is intrinsically limited by the presence of large thermal molecular motions, which are a direct consequence of the weak van der Waals inter-molecular interactions. These lead to an original regime of transport called textit{transient localization}, sharing features of both localized and itinerant electron systems. After a brief review of experimental observations that pose a challenge to the theory, we concentrate on a commonly studied model which describes the interaction of the charge carriers with inter-molecular vibrations. We present different theoretical approaches that have been applied to the problem in the past, and then turn to more modern approaches that are able to capture the key microscopic phenomenon at the origin of the puzzling experimental observations, i.e. the quantum localization of the electronic wavefuntion at timescales shorter than the typical molecular motions. We describe in particular a relaxation time approximation which clarifies how the transient localization due to dynamical molecular motions relates to the Anderson localization realized for static disorder, and allows us to devise strategies to improve the mobility of actual compounds. The relevance of the transient localization scenario to other classes of systems is briefly discussed.
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