We calculate from first principles the electronic and transport properties of straight graphene nanogaps whose edges are passivated with different impurities such as hydrogen or elements second row periodic table (boron, carbon, nitrogen, oxygen fluoride). also use a simple tight-binding model to elucidate reproduce main abinitio results. find that clear pattern emerges one moves boron fluoride...

On the basis of first-principle simulations of interatomic magnetic exchange interactions, we show that the transition from antiferromagnetic order in Ru2MnGe to ferromagnetic order in vanadium substituted Ru2Mn1 xVxGe is due to a progressive increase of the first-nearest neighbor (NN) ferromagnetic coupling between Mn atoms. The revealed mechanism is quite unusual since commonly one would expe...

S. Juchem, W. Cassing, C. Greiner University of Giessen, 2 University of Frankfurt The dynamics of quantum many-body systems are a challenging task for far-from-equilibrium conditions as appearing in high energy heavy-ion collisions or cosmological problems. It is of fundamental importance to describe abinitio thermalization by taking into account all quantum aspects of the particles (or fields...

We energetically predicted the morphology of Zr hydride precipitates in a hexagonal close-packed (HCP) matrix. Considering as ellipsoids, we used Eshelby’s ellipsoidal inclusions to calculate elastic energy increment due presence matrix, which anisotropy and inhomogeneity constants between were considered. compared difference with different shapes: plates (mimicked by penny-shape ellipsoids), n...

UNLABELLED Modern genomic sequencing technologies produce a large amount of data with reduced cost per base; however, this data consists of short reads. This reduction in the size of the reads, compared to those obtained with previous methodologies, presents new challenges, including a need for efficient algorithms for the assembly of genomes from short reads and for resolving repetitions. Addi...

The first-principles calculations are performed based on the density functional theory (DFT) [1] with generalized gradient approximation (GGA) in the form of Perdew-BurkeErnzerhof (PBE) functional [2] as implemented in Vienna Abinitio Simulation Package (VASP) [3]. The GGA +U method which treats the on-site repulsion interactions of 3d electrons in a mean field manner is used to evaluate the st...