Calculation of valence electron momentum densities using the projector augmented-wave method

We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded ((H_2O)_2) systems agree well with experiments and computational results obtained with other band-structure and basis set schemes. The PAW basis set describes the high-momentum Fourier components of the valence wave functions accurately when compared with other basis set schemes and previous all-electron calculations.Comment: Submitted to Journal of Physics and Chemistry of Solids on September 17 2004. Revised version submitted on December 13 200

Model study of adsorbed metallic quantum dots: Na on Cu(111)

We model electronic properties of the second monolayer Na adatom islands (quantum dots) on the Cu(111) surface covered homogeneously by the first Na monolayer. An axially-symmetric three-dimensional jellium model, taking into account the effects due to the first Na monolayer and the Cu substrate, has been developed. The electronic structure is solved within the local-density approximation of the density-functional theory using a real-space multigrid method. The model enables the study of systems consisting of thousands of Na-atoms. The results for the local density of states are compared with differential conductance ($dI/dV$) spectra and constant current topographs from Scanning Tunneling Microscopy.Comment: 10 pages, 8 figures. For better quality figures, download http://www.fyslab.hut.fi/~tto/cylart1.pd

An Effective-Medium Tight-Binding Model for Silicon

A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating the energy of an atom in the system of interest a reference system is introduced where the local surroundings are similar. The energy of the reference system can be calculated selfconsistently once and for all while the energy difference to the reference system can be obtained approximately. We propose to calculate it using the tight-binding LMTO scheme with the Atomic-Sphere Approximation(ASA) for the potential, and by using the ASA with charge-conserving spheres we are able to treat open system without introducing empty spheres. All steps in the calculational method is {\em ab initio} in the sense that all quantities entering are calculated from first principles without any fitting to experiment. A complete and detailed description of the method is given together with test calculations of the energies of phonons, elastic constants, different structures, surfaces and surface reconstructions. We compare the results to calculations using an empirical tight-binding scheme.Comment: 26 pages (11 uuencoded Postscript figures appended), LaTeX, CAMP-090594-

Ab Initio Calculation of the Lattice Distortions induced by Substitutional Ag- and Cu- Impurities in Alkali Halide Crystals

An ab initio study of the doping of alkali halide crystals (AX: A = Li, Na, K, Rb; X = F, Cl, Br, I) by ns2 anions (Ag- and Cu-) is presented. Large active clusters with 179 ions embedded in the surrounding crystalline lattice are considered in order to describe properly the lattice relaxation induced by the introduction of substitutional impurities. In all the cases considered, the lattice distortions imply the concerted movement of several shells of neighbors. The shell displacements are smaller for the smaller anion Cu-, as expected. The study of the family of rock-salt alkali halides (excepting CsF) allows us to extract trends that might be useful at a predictive level in the study of other impurity systems. Those trends are presented and discussed in terms of simple geometric arguments.Comment: LaTeX file. 8 pages, 3 EPS pictures. New version contains calculations of the energy of formation of the defects with model clusters of different size

Many-body aspects of positron annihilation in the electron gas

We investigate positron annihilation in electron liquid as a case study for many-body theory, in particular the optimized Fermi Hypernetted Chain (FHNC-EL) method. We examine several approximation schemes and show that one has to go up to the most sophisticated implementation of the theory available at the moment in order to get annihilation rates that agree reasonably well with experimental data. Even though there is basically just one number to look at, the electron-positron pair distribution function at zero distance, it is exactly this number that dictates how the full pair distribution behaves: In most cases, it falls off monotonously towards unity as the distance increases. Cases where the electron-positron pair distribution exhibits a dip are precursors to the formation of bound electron--positron pairs. The formation of electron-positron pairs is indicated by a divergence of the FHNC-EL equations, from this we can estimate the density regime where positrons must be localized. This occurs in our calculations in the range 9.4 <= r_s <=10, where r_s is the dimensionless density parameter of the electron liquid.Comment: To appear in Phys. Rev. B (2003

Configuration-interaction calculations of positron binding to zinc and cadmium

The configuration-interaction method is applied to the study of positronic zinc (e+Zn) and positronic cadmium (e+Cd). The estimated binding energies and annihilation rates were 0.00373 hartree and 0.42&times;109 sec-1 for e+Zn and 0.006 10 hartree and 0.56&times;109 sec-1 for e+Cd. The low-energy elastic cross section and Zeff were estimated from a model potential that was tuned to the binding energies and annihilation rates. Since the scattering lengths were positive (14.5a0 for Zn and 11.6a0 for Cd) the differential cross sections are larger at backward angles than at forward angles just above threshold. The possibilities of measuring differential cross sections to confirm positron binding to these atoms is discussed

First-principles calculations of interstitial boron in silicon

We perform first-principles total-energy calculations to identify the stable and metastable configurations of interstitial B in Si. We calculate formation energies and ionization levels for several equilibrium ionic configurations in different possible charge states. In all charge states the ground state consists of a B atom close to a substitutional site and a Si self-interstitial nearby. The binding energy of the self-interstitial to the substitutional B is, however, rather weak, of the order of 0.2–0.3 eV. The ground state has negative-U properties in accordance with experiments. We find several charge-state-dependent metastable configurations of interstitial B energetically close to the ground state. We discuss on the basis of formation energies the role of excess Si interstitials in the activation of B diffusion and the charge-assisted transport mechanism in the activation of B diffusion.Peer reviewe