Results of a molecular-dynamics computer simulation are presented for atomic relaxations and relaxation energies for self-interstitials in a silicon crystal. The Stillinger-Weber model potential containing two- and three-body ...

We have developed a formalism for calculating the line scans of the scanning-tunneling microscopy from the realistic substrate and tip wave functions. The tip wave functions are calculated self-consistently by using a ...

We present a comparative study of the pseudomorphic (Si)6/(Ge)6 and -doped (Si)3(Sb)(Si)2/(Ge)6 superlattices using the self-consistent pseudopotential method. The strained (Si)6/(Ge)6 superlattice has the lowest conduction-band ...

Adopting the empirical silicon interatomic potential of Stillinger and Weber, we investigate the effect of the tip profile on the atomic-force microscope images for a prototype system, Si(001)-(2×1), and conclude that the ...

Results of self-consistent energy-minimization calculations provide strong evidence that the ordered phases in epitaxially grown Ga1-xAlxAs and strained Si1-xGex alloys are metastable, in the sense that segregation into ...

The scanning-tunneling microscopy (STM) of graphite at small tip-to-surface distances is investigated using the self-consistent-field pseudopotential method. We have calculated potential, charge density in the region between ...

We report novel features of potassium deposition on a Si(111)-(2×1) surface as a function of coverage. The binding is ionic even at the saturation coverage without any overlayer metallization. Up to a threshold coverage, ...

We present the detailed results of self-consistent and geometry-optimized total-energy, band-structure, and charge-density calculations for a potassium-covered Si(001)-(2×1) surface, and for an unsupported potassium ...