Projection of plane-wave calculations into atomic orbitals

The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and the ones based on atomic orbitals. Given a candidate atomic basis, ({\it i}) its quality is evaluated by its projection into the plane-wave eigenfunctions, ({\it ii}) it is optimized by maximizing that projection, ({\it iii}) the associated tight-binding Hamiltonian and energy bands are obtained, and ({\it iv}) population analysis is performed in a natural way. The proposed method replaces the traditional trial-and-error procedures of finding appropriate atomic bases and the fitting of bands to obtain tight-binding Hamiltonians. Test calculations of some zincblende semiconductors are presented.Comment: RevTex. 4 pages. 3 uuencoded compressed (tared) postscript figs. To appear in Solid St. Commu

Topologically disordered systems at the glass transition

The thermodynamic approach to the viscosity and fragility of amorphous oxides was used to determine the topological characteristics of the disordered network-forming systems. Instead of the disordered system of atoms we considered the congruent disordered system of interconnecting bonds. The Gibbs free energy of network-breaking defects (configurons) was found based on available viscosity data. Amorphous silica and germania were used as reference disordered systems for which we found an excellent agreement of calculated and measured glass transition temperatures. We reveal that the Hausdorff dimension of the system of bonds changes from Euclidian three-dimensional below to fractal 2.55 ± 0.05-dimensional geometry above the glass transition temperature

K

We have performed K-shell radiative electron capture (K-REC) measurements with bare 60.1-MeV/u incident krypton ions, both in channeling conditions and for random orientation of a 37-μm silicon crystal. The sampled electron densities are quite different in each case, which has an influence both on the shape and on the amplitude of the K-REC photon peak. We have developed simulations of the K-REC photon lines: for this we have determined the impact parameter distribution at statistical equilibrium for various beam incidence conditions (direction and angular spread) using the continuum potential model for channeled ions. Multiple scattering effects were included. The K-REC photon peak was calculated within the nonrelativistic dipole approximation, K-REC being assumed to be a purely local process. Solid state electron densities were used, and impact parameter dependent electron momentum distributions (Compton profiles) were calculated for 2s and 2p silicon electrons. A remarkable agreement is found between the spectra measured with very high statistics, and the calculated ones, which leads to the following results: (i) The dependence of the K-REC yield on the beam incidence angle is obtained separately for silicon core and valence electrons, which was never observed before. We find that the core electron contribution to REC is still significant for axial alignment, whereas it is generally neglected in the literature. (ii) Electron Compton profiles are found to vary significantly with impact parameter. (iii) The free electron gas model represents a fair approximation for the description of valence electron Compton profiles. (iv) The K-REC cross section is measured with an absolute accuracy better than 20%, and found to be close to the value calculated within the nonrelativistic dipole approximation