11 research outputs found
Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation
We study the effect of semicore states on the self-energy corrections and
electronic energy gaps of silicon, germanium and GaAs. Self-energy effects are
computed within the GW approach, and electronic states are expanded in a
plane-wave basis. For these materials, we generate {\it ab initio}
pseudopotentials treating as valence states the outermost two shells of atomic
orbitals, rather than only the outermost valence shell as in traditional
pseudopotential calculations. The resulting direct and indirect energy gaps are
compared with experimental measurements and with previous calculations based on
pseudopotential and ``all-electron'' approaches. Our results show that,
contrary to recent claims, self-energy effects due to semicore states on the
band gaps can be well accounted for in the standard valence-only
pseudopotential formalism.Comment: 6 pages, 3 figures, submitted to Phys. Rev.
Basis Functions for Linear-Scaling First-Principles Calculations
In the framework of a recently reported linear-scaling method for
density-functional-pseudopotential calculations, we investigate the use of
localized basis functions for such work. We propose a basis set in which each
local orbital is represented in terms of an array of `blip functions'' on the
points of a grid. We analyze the relation between blip-function basis sets and
the plane-wave basis used in standard pseudopotential methods, derive criteria
for the approximate equivalence of the two, and describe practical tests of
these criteria. Techniques are presented for using blip-function basis sets in
linear-scaling calculations, and numerical tests of these techniques are
reported for Si crystal using both local and non-local pseudopotentials. We
find rapid convergence of the total energy to the values given by standard
plane-wave calculations as the radius of the linear-scaling localized orbitals
is increased.Comment: revtex file, with two encapsulated postscript figures, uses epsf.sty,
submitted to Phys. Rev.
Modeling of the atomic ordering processes in Fe3Al intermetallics by the monte carlo simulation method combined with electronic theory of alloys
The evolution of atomic ordering processes in Fe3Al has been modeled by the Monte Carlo (MC) simulation method combined with the electronic theory of alloys in pseudopotential approximation. The magnitude of atomic ordering energies of atomic pairs in the Fe3Al system has been calculated by means of electronic theory in pseudopotential approximation up to sixth coordination spheres and subsequently used as input data for MC simulation for more detailed analysis for the first time. The Bragg–Williams long-range order (LRO) and Cowley–Warren short-range order (SRO) parameters have been calculated from the equilibrium configurations attained at the end of MC simulation for each predefined temperature and Al concentration levels, which reveal the evolution of the system from DO3 → B2 → disordered state as temperature increases. The variation of ordering parameters with temperature has identified the transition temperature from DO3 → B2 type superlattice, and from B2 → disordered (a) solid solution at about 540 °C and .900 °C, respectively, showing good qualitative agreement with experimental results. The results of the present study imply that combination of electronic theory of alloys in pseudopotential approximation with MC simulation can be successfully applied for qualitative or semiquantitative analysis of energetical and structural characteristics of atomic ordering processes in Fe3Al intermetallics