Related papers: Pentagonal nanowires: a first-principles study of …
Electronic structures for InxGa1-xAs nanowires with [100], [110], and [111] orientations and critical dimensions of approximately 2 nm are treated within the framework of density functional theory. Explicit band structures are calculated…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
The search for new materials is a very intense task in many technological areas. In 2015, a new variant of graphene was proposed, the pentagraphene, which was followed by the propose of a pentagonal boron nitride structure called…
A stability analysis of metal nanowires shows that a Jahn-Teller deformation breaking cylindrical symmetry can be energetically favorable, leading to stable nanowires with elliptic cross sections. The sequence of stable cylindrical and…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
The properties of Mo_6S_6 nanowires were investigated with ab-initio calculations based on the density-functional theory. The molecules build weakly coupled one-dimensional chains, like Mo_6Se_6 and Mo_6S_(9-x)I_x, and the crystals are…
Spin-polarized first-principles calculations have been performed on zigzag Boron-Nitride Nanoribbons (z-BNNRs) with lines of alternating fused pentagon (P) and heptagon (H) rings (Pentagon-Heptagon-line-defect) at single edge as well as at…
When a macroscopic metallic wire is subject to tensile stress, it necks down smoothly as it elongates. We show that nanowires with radii comparable to the Fermi wavelength display remarkably different behavior. Using concepts from fluid…
The actinide elemental metals are scare, often toxic and radio active, causing challenges for both experiments and theory while offering fascinating physics. For practical purposes they are the prevalent building blocks for materials where…
We report on a theoretical study of the electronic structures of the [111]-oriented, free-standing, zincblende InAs and InP nanowires with hexagonal cross sections by means of an atomistic $sp^{3}s^{*} $, spin-orbit interaction included,…
We consider a pentagon chain described by a Hubbard type of model considered under periodic boundary conditions. The system i) is placed in an external magnetic field perpendicular to the plane of the cells, and ii) is in a site selective…
We used the Hartree-Fock approximation to classify the electronic phases that might occur in a transition metal nanowire. The important features of this situation are orbital degeneracy (or near-degeneracy) and interactions favoring locally…
We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, spin-orbit inteaction included, tight-binding…
Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…
For nanostructured materials, strain is of fundamental importance in stabilizing a specific crystallographic phase, modifying electronic properties, and in consequence their magnetism when it applies. Here we describe a magnetic shape…
We propose a general design of a metallic double-nanowire structure which may support an equilibrium dissipationless electric current in the presence of magnetic field. The structure consists of a compact wire element of a specific shape,…
A metal-encapsulating silicon fullerene, Eu@Si20, has been predicted by density functional theory to be by far the most stable fullerene-like silicon structure. The Eu@Si20 structure is a dodecahedron with D2h symmetry in which the europium…
We have studied Peierls instability in an atomically thin wire of sodium atoms using first-principles density-functional methods. A Na wire has a stable uniform linear structure over a range of inter-atomic distances. At smaller…