相关论文: Stability of wurtzite semi-polar surfaces: algorit…

It is shown that vortices in linearly polarized polariton condensates in planar semiconductor microcavities carry two winding numbers (k,m). These numbers can be either integer or half-integer simultaneously. Four half-integer vortices…

The stability of interfaces and the mechanisms of thin film growth on semiconductors are issues of central importance in electronic devices. These issues can only be understood through detailed study of the relevant microscopic processes.…

Segregation at surfaces of metal-covalent binary liquids is often non-classical and in extreme cases such as AuSi, the surface crystallizes above the melting point. In this study, we employ atomic-scale computational frameworks to study the…

The surface frustrated Lewis pairs (SFLPs) open up new opportunities for substituting noble metals in the activation and conversion of stable molecules. However, the applications of SFLPs on a larger scale are impeded by the complex…

The energy bands of a semiconductor are lowered by an external magnetic field. When a field is switched on, the straight-line trajectories near the top of the occupied valence band are curved into Landau orbits and Bremsstrahlung is emitted…

Angle-resolved photoemission spectroscopy is performed on single crystals of the single-layer high-Tc superconductor Bi(2)Sr(2-x)La(x)CuO(6+d) at optimal doping (x=0.4) in order to study in great detail the Zhang-Rice (ZR) singlet band at…

The structural and optical properties of 3 different kinds of GaAs nanowires with 100% zinc-blende structure and with an average of 30% and 70% wurtzite are presented. A variety of shorter and longer segments of zinc-blende or wurtzite…

Motivated by the intriguing report, in some frustrated quantum antiferromagnets, of magnetization plateaus whose simple collinear structure is {\it not} stabilized by an external magnetic field in the classical limit, we develop a…

We analyze the convergence of the electron density and relative energy with respect to a perfect crystal of a class of volume defects that are compactly contained along one direction while being of infinite extent along the other two using…

The equilibrium state of a superfluid in a rotating cylindrical vessel is a vortex crystal -- an array of vortex lines which is stationary in the rotating frame. Experimental realisations of this behaviour typically show a sequence of…

Electrides are ionic crystals with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable…

In this Letter we present first principle calculation of surface energies of rock-salt (B1), zinc-blende (B3), and wurtzite (B4) AlN allotropes. Out of several low-index facets, the highest energies are obtained for mono-atomic surfaces…

Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…

We investigate the formation of a two-dimensional quasicrystal in a monodisperse system, using molecular dynamics simulations of hard sphere particles interacting via a two-dimensional square-well potential. We find that more than one…

The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…

Superconductivity owes its properties to the phase of the electron pair condensate that breaks the $U(1)$ symmetry. In the most traditional ground state, the phase is uniform and rigid. The normal state can be unstable towards special…

The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…

The surface energy, the one-particle distribution function of electrons, etc. of a semi-bounded metal within the framework of the semi-infinite jellium are calculated. The influence of the potential barrier height on these characteristics…

We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem, the Berry-phase polarization theory. For III-V nitrides, our…

Due to the chiral nature of the Dirac equation, overlying of an electrical superlattice (SL) can open new Dirac points on the Fermi-surface of the energy spectrum. These lead to novel low-excitation physical phenomena. A typical example for…