Disorder, primarily in the form of oxygen vacancies, cation stoichiometry and atomic interdiffusion, appear to play vital roles in the electronic and transport properties of the metallic electron liquid at the oxide hetero-interfaces. Antisite disorder is also understood to be a key player in this context. In order to delineate the roles of two of these key factors, we have investigated the eff...

In this paper, (10, 0) zigzag nanotubes and (6, 6) armchair nanotubes are considered to investigate the effects of randomly distributed vacancy defects on mechanical behaviors of single-walled carbon nanotubes. A spatial Poisson point process is employed to randomly locate vacancy defects on nanotubes. Atomistic simulations indicate that the presence of vacancy defects result in reducing nanotu...

The Jahn-Teller theorem predicts that orbitally degenerate complexes in solids can lower their energy by a distortion which lowers their symmetry. Exact degeneracy is not necessary for this instability; usually it suffices if the actual separation of the energy levels involved is less than the energy reduction which would result if they were exactly degenerate. We discuss various cases of accid...

The energetics and dynamics of electromigration of the oxygen vacancy is investigated with first-principles calculations and kinetic Monte Carlo methods. To simulate the charged oxygen vacancy under external fields within the first-principles approach, we introduce a slab model with electron-accepting dopants in the surface. The analysis of the density of states confirms that the oxygen vacanci...

We performed first-principles calculations to reveal the possibility of applying pristine, defective, and B-doped graphene in feasible negative electrode materials of ion batteries. It is found that the barriers for ions are too high to diffuse through the original graphene, however the reduced barriers are obtained by introducing defects (single vacancy, double vacancy, Stone-Wales defect) in ...

The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon interstitials, namely the tetrahedrally carbon-coordinated interstitial and the ^110&-oriented split interstitial, are found to be by far more mobile than the ...

We consider crossbar switching networks with base b (that is, constructed from b × b crossbar switches), scale k (that is, with b inputs, b outputs and b links between each consecutive pair of stages) and depth l (that is, with l stages). We assume that the crossbars are interconnected according to the spider-web pattern, whereby two diverging paths reconverge only after at least k stages. We a...

The readout of negatively charged nitrogen-vacancy centre electron spins is essential for applications in quantum computation, metrology and sensing. Conventional readout protocols are based on the detection of photons emitted from nitrogen-vacancy centres, a process limited by the efficiency of photon collection. We report on an alternative principle for detecting the magnetic resonance of nit...

The nitrogen-vacancy defect centre in diamond has potential applications in nanoscale electric and magnetic-field sensing, single-photon microscopy, quantum information processing and bioimaging. These applications rely on the ability to position a single nitrogen-vacancy centre within a few nanometres of a sample, and then scan it across the sample surface, while preserving the centre's spin c...

The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the vacancy clusters is examined by applying uniaxial and volumetric tensile strains to the system. The yield stress and yield strain of the system are significantly ...