相关论文: Local lattice potentials and steady-state vacancie…

The terms of topological and quantum stabilities of low-dimensional crystalline carbon lattices with multiple non-equivalent sublattices are coined using theoretical analysis, multilevel simulations, and available experimental structural…

Carbon atom vacancies in graphene give rise to a local magnetic moment of $\sigma+\pi$ origin, whose magnitude is yet uncertain and debated. Partial quenching of $\pi$ magnetism has been ubiquitously reported in periodic $first-principles$…

We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a…

We consider the localized modes (bright solitons) described by one-dimensional quintic nonlinear Schrodinger equation with a periodic potential. In the case of attractive nonlinearity we deduce sufficient conditions for collapse. We show…

Nanopores made with low dimensional semiconducting materials, such as carbon nanotubes and graphene slit pores, are used in supercapacitors. In theories and simulations of their operation, it is often assumed that such pores screen ion-ion…

We report first-principles calculations of inelastic Seebeck coefficients in an aluminum monatomic junction. We compare the elastic and inelastic Seebeck coefficients with and without local heating. In the low temperature regime, the…

Three single-layer tetragonal silicon carbides (SiC), termed as T1,T2 and T3, are proposed by density functional theory (DFT) computations. Although the three structures have the same topological geometry, they show versatile electronic…

The present work studies the influence of nonlocal spatial coupling on the existence of localized structures in 1-dimensional extended systems. We consider systems described by a real field with a nonlocal coupling that has a linear…

The self-interaction corrected (SIC) local spin-density approximation (LSD) is used to investigate the groundstate valency configuration of the actinide ions in the actinide mono-carbides, AC (A = U, Np, Pu, Am, Cm), and the actinide…

Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…

A metastable phase of NbN with superconducting Tc=16.4 K was reported recently by Treece and collaborators. The reported structure of the thin film sample deviates from the rocksalt (B1) NbN structure with 25% ordered vacancies on each…

We point to a class of materials representing an exception to the Daltonian view that compounds maintain integer stoichiometry at low temperatures, because forming stoichiometry-violating defects cost energy. We show that carriers in the…

We study the semiclassical dynamics of interacting electrons in a biased crystal lattice. A complex dynamical scenario emerges from the interplay between the Coulomb and the external electric fields. When the electrons are far apart, the…

Combining high resolution scanning tunneling microscopy and first principle calculations, we identified the major native defects, in particular the Se vacancies and Se interstitial defects that are responsible for the bulk conduction and…

The temperature dependence of the number density of elementary excitations in a semiconductor with account for the temperature dependence of the band gap is obtained. A local lattice distortion within a crystalline domain is discussed.

We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect…

We investigate the structural properties and melting behavior of two-dimensional ion crystals in an RF trap, focusing on the effects of ion temperature and trap potential symmetry. We identify distinct crystal structures that form under…

Physical arguments are presented to show that the Hall anomaly is an effect of the vortex many-body correlation rather than that of an individual vortex. Quantitatively, the characteristic energy scale in the problem, the vortex vacancy…

We study stability of solitary vortices in the two-dimensional trapped Bose-Einstein condensate (BEC) with a spatially localized region of self-attraction. Solving the respective Bogoliubov-de Gennes equations and running direct simulations…

Using path integrals we express the quantum nonlocality of AB-effect type in the form of singularity. The gauge-fixing term in path integrals induce the AB effect in ordinary scattering processes. This means that all scattering processes…