Related papers: Structural spillage: an efficient method to identi…
Amorphous solids lack long-range order. Therefore identifying structural defects -- akin to dislocations in crystalline solids -- that carry plastic flow in these systems remains a daunting challenge. By comparing many different structural…
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…
Two-dimensional topological materials (TMs) have a variety of properties that make them attractive for applications including spintronics and quantum computation. However, there are only a few such experimentally known materials. To help…
Topological phases of matter are often understood and predicted with the help of crystal symmetries, although they don't rely on them to exist. In this chapter we review how topological phases have been recently shown to emerge in amorphous…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Crystallization of the amorphous phases into metastable crystals plays a fundamental role in the formation of new matter, from geological to biological processes in nature to synthesis and development of new materials in the laboratory.…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
Identifying the regions responsible for plastic flow in amorphous solids remains an open problem, since structural disorder seems to prevent the direct application of concepts such as dislocations, topological defects that successfully…
Crystalline symmetries have played a central role in the identification of topological materials. The use of symmetry indicators and band representations have enabled a classification scheme for crystalline topological materials, leading to…
Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidates remains challenging due to expensive first-principles…
Topological defects (TDs) are crucial for understanding important physical properties of crystalline materials including mechanical failure, ion transport, and two-dimensional melting. This concept has not translated to disordered materials…
Structure is the most basic and important property of crystalline solids; it determines directly or indirectly most materials characteristics. However, predicting crystal structure of solids remains a formidable and not fully solved…
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description. Measures of structural diversity and utility are…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
The discovery of topological insulators has reformed modern materials science, promising to be a platform for tabletop relativistic physics, electronic transport without scattering, and stable quantum computation. Topological invariants are…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
Recent decades have seen the discovery of numerous complex materials. At the root of the complexity underlying many of these materials lies a large number of possible contending atomic- and larger-scale configurations and the intricate…
The recent discovery of topological insulators has revived interest in the topological properties of insulating band structures. In this work, we extend the topological classification of insulating band structures to include certain point…
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for…
Topological phases of matter are ubiquitous in crystals, but less is known about their existence in amorphous systems, that lack long-range order. In this perspective, we review the recent progress made on theoretically defining amorphous…