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Ab Initio Theory of Polar Semiconductor surfaces. II. (2x2) Reconstructions and Related Phase Transitions of GaAs(1¯1¯1¯)
(American Physical Society, 1987)
The (2×2) reconstructions of GaAs(1¯ 1¯ 1¯) are studied with use of a theoretical approach based on the calculation of the total energy in the context of density-functional theory and the pseudopotential approximation. New ...
Ground State of the Strong-Coupling Hubbard Hamiltonian: A Numerical Diagonalization Study
(American Physical Society, 1988)
We exactly diagonalize the effective Hamiltonian obtained from the Hubbard model in the strong-coupling limit for a two-dimensional sqrt[10]×sqrt[10] size square lattice. The effective Hamiltonian operates on a restricted ...
Hole Dynamics in the Two-Dimensional Strong-Coupling Hubbard Hamiltonian
(American Physical Society, 1988)
The effective Hamiltonian, obtained from the Hubbard model in the strong-coupling limit, is diagonalized exactly for a periodic two-dimensional square lattice of ten sites. We obtain the ground state of the system for any ...
New Classical Potential For Accurate Simulation of Atomic Processes in Si
(American Physical Society, 1988)
In a critical evaluation, we show that existing classical potentials are not suitable for calculating the energy of realistic atomic processes in Si. We present a new potential which is especially suited to simulate processes ...
Reply to "Comment on 'Ground State of the Strong-coupling Hubbard Hamiltonian: A Numerical Diagonalization Study'"
(American Physical Society, 1989)
We establish the correctness of our exact diagonalization results for the ground state of the effective strong-coupling Hubbard Hamiltonian, and the consistency of their interpretation within the finite-size system studied. ...
Microscopic Model of Heteroepitaxy of GaAs on Si(100)
(American Physical Society, 1989)
A new microscopic model of heteroepitaxial growth is introduced using GaAs on Si(100) as a prototype. This model takes into account specific features of surface topology, predicts that in the prototype system conventional ...
Hydrogenation of Semiconductor Surfaces: Si and Ge (111)
(American Physical Society, 1988)
The relaxations of hydrogenated Si and Ge (111) surfaces are determined using ab initio self-consistent calculations in a slab configuration. The Si-H and Ge-H bonds are found to be considerably larger than the sum of ...
Energetics of Defects and Diffusion Mechanisms in Graphite
(American Physical Society, 1988)
Extensive first-principles calculations are presented for the formation energies and migration barriers of elementary defects in graphite, as well as for the activation energy of atomic exchange. The calculations show that ...
Ab Initio Theory of Polar Semiconductor Surfaces. I. Methodology and the (22) Reconstructions of GaAs(111)
(American Physical Society, 1987)
A methodology is developed for the theoretical study of the polar surfaces of compound semiconductors. It is based on the calculation of the total energy in the context of density-functional theory in the pseudopotential ...
Hyperon Radiative Decay
(American Physical Society, 1985)
The radiative decay widths of the low-lying strange baryons are calculated both within the relativistic quark bag model and the nonrelativistic potential model. These widths are found to depend sensitively upon the quark-model ...