74 research outputs found
Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory
For large scale electronic structure calculation, the Krylov subspace method
is introduced to calculate the one-body density matrix instead of the
eigenstates of given Hamiltonian. This method provides an efficient way to
extract the essential character of the Hamiltonian within a limited number of
basis set. Its validation is confirmed by the convergence property of the
density matrix within the subspace. The following quantities are calculated;
energy, force, density of states, and energy spectrum. Molecular dynamics
simulation of Si(001) surface reconstruction is examined as an example, and the
results reproduce the mechanism of asymmetric surface dimer.Comment: 7 pages, 3 figures; corrected typos; to be published in Journal of
the Phys. Soc. of Japa
Ab initio optical properties of Si(100)
We compute the linear optical properties of different reconstructions of the
clean and hydrogenated Si(100) surface within DFT-LDA, using norm-conserving
pseudopotentials. The equilibrium atomic geometries of the surfaces, determined
from self-consistent total energy calculations within the Car-Parrinello
scheme, strongly influence Reflectance Anisotropy Spectra (RAS), showing
differences between the p(2x2) and c(4x2)reconstructions. The Differential
Reflectivity spectrum for the c(4x2) reconstruction shows a positive peak at
energies < 1 eV, in agreement with experimental results.Comment: fig. 2 correcte
Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces
Relaxed atomic geometries and chemisorption energies have been calculated for
the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces.
We employ density-functional theory, together with a pseudopotential for Si,
and apply the generalized gradient approximation by Perdew and Wang to the
exchange-correlation functional. We find the double-atomic-height rebonded D_B
step, which is known to be stable on the clean surface, to remain stable on
partially hydrogen-covered surfaces. The H atoms preferentially bind to the Si
atoms at the rebonded step edge, with a chemisorption energy difference with
respect to the terrace sites of >sim 0.1 eV. A surface with rebonded single
atomic height S_A and S_B steps gives very similar results. The interaction
between H-Si-Si-H mono-hydride units is shown to be unimportant for the
calculation of the step-edge hydrogen-occupation. Our results confirm the
interpretation and results of the recent H_2 adsorption experiments on vicinal
Si surfaces by Raschke and Hoefer described in the preceding paper.Comment: 13 pages, 8 figures, submitted to Phys. Rev. B. Other related
publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm
Phase Separation of Crystal Surfaces: A Lattice Gas Approach
We consider both equilibrium and kinetic aspects of the phase separation
(``thermal faceting") of thermodynamically unstable crystal surfaces into a
hill--valley structure. The model we study is an Ising lattice gas for a simple
cubic crystal with nearest--neighbor attractive interactions and weak
next--nearest--neighbor repulsive interactions. It is likely applicable to
alkali halides with the sodium chloride structure. Emphasis is placed on the
fact that the equilibrium crystal shape can be interpreted as a phase diagram
and that the details of its structure tell us into which surface orientations
an unstable surface will decompose. We find that, depending on the temperature
and growth conditions, a number of interesting behaviors are expected. For a
crystal in equilibrium with its vapor, these include a low temperature regime
with logarithmically--slow separation into three symmetrically--equivalent
facets, and a higher temperature regime where separation proceeds as a power
law in time into an entire one--parameter family of surface orientations. For a
crystal slightly out of equilibrium with its vapor (slow crystal growth or
etching), power--law growth should be the rule at late enough times. However,
in the low temperature regime, the rate of separation rapidly decreases as the
chemical potential difference between crystal and vapor phases goes to zero.Comment: 16 pages (RevTex 3.0); 12 postscript figures available on request
([email protected]). Submitted to Physical Review E. SFU-JDSDJB-94-0
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