Self-consistent schemes including approximations to exchange and correlation proposed by Kohn and Sham are applied to computing atomic energies and densities. These quantities, with and without the correlation correction, are obtained and compared with the results of calculations using the Slater exchange hole or the Hartree-Fock method and with experimental values. The present method, without correlation, gives slightly better results for energies and substantially better results for densities than Slater's method. This was anticipated in the general theory. The correlation corrections of the present scheme are not very good, presumably because the electronic density in atoms has too rapid a spatial variation.

No abstract

The diffusion coefficient of hydrogen in crystalline silicon, obtained from recent profiling experiments such as nuclear resonance retention and secondary-ion mass spectroscopy, is 3–9 orders of magnitude smaller than the previously accepted value measured by Van Wieringen and Warmoltz in 1956. Here we point out several items often overlooked in the analysis of profiling measurements. A limited flux model is proposed to explain the observed results. Predictions by the model are supported by further experiments.

The equilibrium lattice parameter, the compressibility, and the cohesive energy of metallic sodium at O'K are calculated a Priori by the local-effective-potential approximation of the Kohn-Sham scheme, inwhichall electron wave functions are brought into self-consistency. The results are in reasonably good agreement with the measured values.

No abstract

Raman scattering from amorphous silicon (a-Si) produced by self-ion-implantation reveals an exciting wavelength-dependent

No abstract

No abstract