相关论文: A simple descriptor for energetics at fcc-bcc meta…
We investigate segregation behavior of additive elements M (= Ni, Cr) at the C11b/D8m interface for MoSi2- Mo5Si3 alloys, based on first-principles calculation. We first find energetically stable interface structure with interface energy of…
Quantum-mechanical analysis based on an exact sum rule is used to extract an semiclassical angle-dependent energy function for transition metal ions in biomolecules. The angular dependence is simple but different from existing classical…
We report an unexpected mechanism by which an epitaxial interface can form between materials having strongly mismatched lattice constants. A simple model is proposed in which one material tilts out of the interface plane to create a…
We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane wave method in the local-density approximation. The…
The combined effect of finite potential barriers and dielectric mismatch between dot and matrix on excitonic properties of semiconductor quantum dots has been studied. To avoid the unphysical divergence in the self-polarization energy which…
We derive a connection between the intrinsic tribological properties and the electronic properties of a solid interface. In particular, we show that the adhesion and frictional forces are dictated by the electronic charge redistribution…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
This note summarizes recent results in which modern techniques of the calculus of variations are used to obtain qualitative features of film-substrate interfaces for a broad class of interfacial energies. In particular, we show that the…
Energies of graphene nanocones with 1 to 5 pentagonal disclinations are studied on an atomically detailed level. The numerical results are interpreted in terms of three different contributions to the cone energy: the core disclination…
Ab initio linear-response calculations are reported of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting…
The interfacial free energy between a crystal and a fluid, {\gamma} cf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty of measuring {\gamma} cf experimentally, computer…
Dipolar susceptibility of interfacial water and the corresponding interface dielectric constant were calculated from numerical molecular dynamics simulations for neutral and charged states of buckminsterfullerene C$_{60}$. Dielectric…
A continuum model of crystalline solid equilibrium is presented in which the underlying periodic lattice structure is taken explicitly into account. This model also allows for both point and line defects in the bulk of the lattice and at…
A correlation between the angle of multiple scattering and the ionization energy loss for relativistic electrons in an amorphous medium is computed by solving the combined transport equation. The correlation is found to be the most…
Our current understanding of strongly correlated electron systems is based on a homogeneous framework. Here we take a step going beyond this paradigm by incorporating inhomogeneity from the beginning. Specifying to systems near the Mott…
We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
Using density-functional theory we investigate several properties of Al(111), Al(100), Al(110), and stepped Al(111) surfaces. We report results of formation energies of surfaces, steps, adatoms, and vacancies. For the adsorption and…
Spectra of thermal fluctuations of a wide range of interfaces, from liquid/air, viscoelastic material/air, liquid/liquid, to liquid/viscoelastic material interfaces, were measured over 100 Hz to 10 MHz frequency range. The obtained spectra…
The distribution of local charge excesses (DLC) in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a variational principle. A phenomenological Charge Excess…