相关论文: Data Mining for Three-Dimensional Organic Dirac Ma…
A data mining study of electronic Kohn-Sham band structures was performed to identify Dirac materials within the Organic Materials Database (OMDB). Out of that, the 3-dimensional organic crystal…
We present an online graphical pattern search tool for electronic band structure data contained within the Organic Materials Database (OMDB) available at https://omdb.diracmaterials.org/search/pattern. The tool is capable of finding…
The band structure of cubic inverse perovskites, Ca_3PbO and its family, are investigated with the first-principles method. A close observation of the band structure reveals that six equivalent Dirac electrons with a very small mass exist…
Dirac materials, starting with graphene, have drawn tremendous research interest in the past decade. Instead of focusing on the $p_z$ orbital as in graphene, we move a step further and study orbital-active Dirac materials, where the orbital…
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…
Three-dimensional (3D) topological nodal points, such as Weyl and Dirac nodes have attracted wide-spread interest across multiple disciplines and diverse material systems. Unlike nodal points that contain little structural variations, nodal…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
In a Dirac semimetal, the conduction and valence bands contact only at discrete (Dirac) points in the Brillouin zone (BZ) and disperse linearly in all directions around these critical points. Including spin, the low energy effective theory…
We identify all symmetry-enforced band crossings in nonmagnetic orthorhombic crystals with and without spin-orbit coupling and discuss their topological properties. We find that orthorhombic crystals can host a large number of different…
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…
Nodal semimetals, materials systems with nodal-point or -line Fermi surfaces, are much sought after for their novel transport and topological properties. Identification of experimental materials candidates, however, has mainly relied on…
We present the result of an \textit{ab initio} search for new Dirac materials among inverse perovskites. Our investigation is focused on the less studied class of lanthanide antiperovskites containing heavy $f$-electron elements in the…
Based on their formation mechanisms, Dirac points in three-dimensional systems can be classified as accidental or essential. The former can be further distinguished into type-I and type-II, depending on whether the Dirac cone spectrum is…
Double Dirac fermions have recently been identified as possible quasiparticles hosted by three-dimensional crystals with particular non-symmorphic point group symmetries. Applying a combined approach of ab-initio methods and dynamical mean…
We report the crystal structure of a new polymorph of Ca$_3$P$_2$, and an analysis of its electronic structure. The crystal structure was determined through Rietveld refinements of powder synchrotron x-ray diffraction data. Ca$_3$P$_2$ is…
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…
Dirac-like cones, featuring conical linear dispersions intersecting with flat bands, typically arise from accidental degeneracy of multiple modes that requires precise tuning of material and structural parameters, inherently limiting their…
We present a new type of three-dimensional essential Dirac semimetal with magnetic ordering. The Dirac points are protected by the magnetic space groups and cannot be gapped without lowering such symmetries, where the combined antiunitary…
In BaNiS2 a Dirac nodal-line band structure exists within a two-dimensional Ni square lattice system, in which significant electronic correlation effects are anticipated. Using scanning tunneling microscopy, we discover signs of…
We show the existence of massive Dirac fermions in electronic band structures of a few Fe atomic layers with perpendicular magnetization. Based on a tight binding model fitted to ab-initio band structure, we observe four distinct massive…