A systematic study of several hundred inorganic crystal structures have been performed by means of electronic structure calculations with the goal of finding potential new scintillator materials for synthesis and testing. All X-ray or neutron diffraction measurements of crystals containing one or more of the heavy elements Tl, Hg, Pb or Bi and with all sites in the unit cell fully occupied were...

Understanding the nature of the interaction at the graphene/metal interfaces is the basis for graphene-based electron- and spin-transport devices. Here we investigate the hybridization between graphene- and metal-derived electronic states by studying the changes induced through intercalation of a pseudomorphic monolayer of Cu in between graphene and Ir(111), using scanning tunnelling microscopy...

Graphene exhibits unusual electronic properties, caused by a linear band structure near the Dirac point. This band structure is determined by the stacking sequence in graphene multilayers. Here we present a novel method of microscopically controlling the band structure. This is achieved by epitaxy of graphene on 3C-SiC(111) and 3C-SiC(100) thin films grown on a 3D microfabricated Si(100) substr...

Conjugated polymers find widespread application in (opto)electronic devices, sensing, and as catalysts. Their common one-dimensional structure can be extended into the second dimension to create conjugated planar sheets of covalently linked molecules. Extending π-conjugation into the second dimension unlocks a new class of semiconductive polymers which as a consequence of their unique electroni...

We predict the existence and dynamical stability of heptagraphene, a new graphitic structure formed of rings of 10 carbon atoms bridged by carbene groups yielding seven-membered rings. Despite the rectangular unit cell, the band structure is topologically equivalent to that of strongly distorted graphene. Density-functional-theory calculations demonstrate that heptagraphene has Dirac cones on s...

An ab initio computational study was performed for wurtzite [0001] CdTe nanowires enclosed by ð10 10Þ surface facets over a range of diameters and crosssectional topologies. Calculations show that hexagonal nanowires are highly stable, possessing a large electronic band gap and a band structure without dispersionless states in the gap. Passivation of the dangling bonds for the largest hexagonal...

Using first-principles electronic structure calculations, we predict half-fluorinated GaBi honeycomb under tensile strain to harbor a quantum anomalous Hall (QAH) insulator phase. We show that this QAH phase is driven by a single inversion in the band structure at the Γ point. Moreover, we have computed the electronic spectrum of a half-fluorinated GaBi nanoribbon with zigzag edges, which shows...

In mineralogy and crystallography, a crystal structure is a unique arrangement of atoms in a crystal. A crystal structure is composed of a unit cell, a set of atoms arranged in a particular way; which is periodically repeated in three dimensions on a lattice. The spacing between unit cells in various directions is called its lattice parameters. The symmetry properties of the crystal are embodie...