We present an ab initio based method which gives clear insight into the interplay between the band-f hybridization, the band-f coulomb exchange, and the crystal-field interactions, as the degree of 4f localization is varied across a series of strongly . . .

The first principles discrete variational method (DVM) is used to investigate the alloying effect of Fe, Al and B on the environmental embrittlement of Ll2Co3Ti alloy. The values of the binding energy, Fermi energy, bond order, directionality of bondi . . .

We report on the structural evolution at the initial growth stage of perylene thin films on Au(1 1 1) surface. Scanning tunneling microscopy and spectroscopy have been employed to investigate the structural and electronic properties at 78 K. Rapid mol . . .

The manipulation, self-assembly, and application of functional nanostructures on solid surfaces are fundamental issues for the development of electronics and optoelectronics. For a future molecular electronics the fabrication of high-quality organic t . . .

QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation. The local . . .

We have employed the semidiscrete variational generalized Peierls-Nabarro model to study dislocation core properties of aluminum. The generalized stacking fault (GSF) energy surface entering the model is calculated by using first-principles density fu . . .

The ionic atmosphere around nucleic acids remains only partially understood at atomic-level detail. Ion counting (IC) experiments provide a quantitative measure of the ionic atmosphere around nucleic acids and, as such, are a natural route for testing . . .

We report on the structural and morphological evolution of indium phosphide nanostructures grown on InP(1 1 1)B via metalorganic chemical vapor deposition using liquid indium as the catalyst. The morphology and crystallinity are examined using scannin . . .

We consider generic features of eleven dimensional supergravity compactified down to five dimensions on an arbitrary Calabi-Yau threefold. The possible relation with the heterotic string compactified on K3 × S1 is discussed.

The effects of B, C, N, O, H, P and S impurities on the NiNi3Al interface cohesion have been investigated by employing first-principles electronic structure calculations based on the discrete variational method. The binding energy, bond order, differe . . .