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Silicon oxide can be formed in a crystalline form, when prepared on a metallic substrate. It is a candidate support catalyst and possibly the ultimately-thin version of a dielectric host material for two-dimensional materials (2D) and…
We show, for the first time, how to calculate photonic band structures for metals and other dispersive systems using an efficient Order N scheme. The method is applied to two simple periodic metallic systems where it gives results in close…
The analysis of ultrafast electron diffraction (UED) data from low-symmetry single crystals of small molecules is often challenged by the difficulty of assigning unique Laue indices to the observed Bragg reflections. For a variety of…
Atomistic structural data are central to materials science, condensed matter physics, and chemistry, and are increasingly digitised across diverse repositories and databases. Interoperable access to these heterogeneous data sources enables…
The discovery of novel substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. To identify stable crystal surfaces, we generate bonding networks for materials from the Materials Project…
New developments in the field of topological matter are often driven by materials discovery, including novel topological insulators, Dirac semimetals and Weyl semimetals. In the last few years, large efforts have been performed to classify…
Incorporating Machine Learning (ML) into material property prediction has become a crucial step in accelerating materials discovery. A key challenge is the severe lack of training data, as many properties are too complicated to calculate…
When a sample's X-ray diffraction pattern (XRD) is measured, the corresponding crystal structure is usually determined by searching for similar XRD patterns in the database. However, if a similar XRD pattern is not found, it is tremendously…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Graphyne (GY) and graphdiyne (GDY)-based materials represent an intriguing class of two-dimensional (2D) carbon-rich networks with tunable structures and properties surpassing those of graphene. However, the challenge of fabricating…
We demonstrate a data mining approach to discover and develop new organic nonlinear optical crystals that produce intense pulses of terahertz radiation. We mine the Cambridge Structural Database for non-centrosymmetric materials and use…
High resolution angle resolved photoemission measurements and band structure calculations are carried out to study the electronic structure of BaMnSb$_2$. All the observed bands are nearly linear that extend to a wide energy range. The…
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, we present the Materials Cloud Three-Dimensional Structure…
The ability to understand the atomistic mechanisms that occur in the solid phase transition is of crucial importance in materials research. To investigate the displacive phase transition at the atomic scale, we have implemented a numerical…
Predicting a new Dirac semimetal (DSM), as well as other topological materials, is quite challenging, since the relationship between crystal structure, composing atoms and the band topology is complex and elusive. Here, we demonstrate an…
Two-dimensional (2D) Dirac-like electron gases have attracted tremendous research interest ever since the discovery of free-standing graphene. The linear energy dispersion and non-trivial Berry phase play the pivotal role in the remarkable…
This paper presents Open-Structure, a novel benchmark dataset for evaluating visual odometry and SLAM methods. Compared to existing public datasets that primarily offer raw images, Open-Structure provides direct access to point and line…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
Transition metal trichalcogenides (TMTs), a family of van der Waals materials, have gained increasing interests from the discovery of magnetism in few-layer forms. Although TMTs with 3d transition metal elements have been studied…
Many-body physics of electron-electron correlations plays a central role in condensed mater physics, it governs a wide range of phenomena, stretching from superconductivity to magnetism, and is behind numerous technological applications. To…