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Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…
We report the synthesis via an indium flux method of a novel single-crystalline compound Rh3In3.4Ge3.6 that belongs to the cubic Ir3Ge7 structure type. In Rh3In3.4Ge3.6, the In and Ge atoms choose to preferentially occupy, respectively, the…
The OpenMX Viewer (Open source package for Material eXplorer Viewer) is a web-based graphical user interface (GUI) program for visualization and analysis of crystalline and molecular structures and 3D grid data in the Gaussian cube format…
Knowing the band structure of materials is one of the prerequisites to understand their properties. Therefore, especially in the last decades, angle-resolved photoemission spectroscopy (ARPES) has become a highly demanded experimental tool…
Graphene antidot lattices constitute a novel class of nano-engineered graphene devices with controllable electronic and optical properties. An antidot lattice consists of a periodic array of holes which causes a band gap to open up around…
The advent of pi-stacked layered metal-organic frameworks (MOFs) opened up new horizons for designing compact MOF-based devices as they offer unique electrical conductivity on top of permanent porosity and exceptionally high surface area.…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
With the availability of extensive databases of inorganic materials, data-driven approaches leveraging machine learning have gained prominence in materials science research. In this study, we propose an innovative adaptation of data-driven…
Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate materials for specific applications. In contrast, many…
The development of accurate and efficient machine learning models for predicting the structure and properties of molecular crystals has been hindered by the scarcity of publicly available datasets of structures with property labels. To…
Two-dimensional (2D) semiconductors isoelectronic to phosphorene has been drawing much attention recently due to their promising applications for next-generation (opt)electronics. This family of 2D materials contains more than 400 members,…
Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way. It is intended to help beginners rapidly develop web-based…
RaDMaX online is a major update to the previously published RaDMaX (Radiation Damage in Materials analysed with X-ray diffraction) software [Souilah, Boulle & Debelle, J. Appl. Cryst. (2016) 49, 311-316]. This program features a user…
The nature of relativistic electrons in solids depends on the precise shape of the underlying band structure. Prominently, symmetry-related mechanisms, such as the breaking of time reversal symmetry in topological insulators, can lead to…
In this paper, we present a new approach for the exact calculation of band structure in one-dimensional periodic media, such as photonic crystals and superlattices, based on the recently reported differential transfer matrix method (DTMM).…
We present here a Finite Element Method devoted to the simulation of 3D periodic structures of arbitrary geometry. The numerical method based on ARPACK and PARDISO libraries, is discussed with the aim of extracting the eigenmodes of…
Semimetals, in which conduction and valence bands touch but do not form Fermi surfaces, have attracted considerable interest for their anomalous properties starting with the discovery of Dirac matter in graphene and other two-dimensional…
Geometry, whether on the atomic or nanoscale, is a key factor for the electronic band structure of materials. Some specific geometries give rise to novel and potentially useful electronic bands. For example, a honeycomb lattice leads to…