We discuss the boundary effects on a quantum system by examining the problem of a hydrogen atom in a spherical well. By using an approximation method which is linear in energy we calculate the boundary corrections to the ground-state energy and wave function. We obtain the asymptotic dependence of the ground-state energy on the radius of the well.
We have used a full-potential linear muffin-tin orbital method to calculate
the effects of oxygen impurities on the electronic structure of NiAl. Using the
supercell method with a 16-atom supercell we have investigated the cases where
an oxygen atom is substitutionally placed at either a nickel or an aluminum
site. Full relaxation of the atoms within the supercell was allowed. We found
that oxygen prefers to occupy a nickel site over an aluminum site with a site
selection energy of 138 mRy (21,370 K). An oxygen atom placed at an aluminum
site is found to cause a substantial relaxation of its nickel neighbors away
from it. In contrast, this steric repulsion is hardly present when the oxygen
atom occupies the nickel site and is surrounded by aluminum neighbors. We
comment on the possible relation of this effect to the pesting degradation
phenomenon (essentially spontaneous disintegration in air) in nickel
aluminides.Comment: To appear in Phys. Rev. B (Aug. 15, 2001
We have performed a systematic first-principles computational study of the effects of impurity atoms (boron, carbon, nitrogen, oxygen, silicon, phosporus, and sulfur) on the orbital hybridization and bonding properties in the intermetallic alloy NiAl using a full-potential linear muffin-tin orbital method. The matrix elements in momentum space were used to calculate real-space properties: onsite parameters, partial densities of states, and local charges. In impurity atoms that are empirically known to be embrittler (N and O) we found that the 2s orbital is bound to the impurity and therefore does not participate in the covalent bonding. In contrast, the corresponding 2s orbital is found to be delocalized in the cohesion enhancers (B and C). Each of these impurity atoms is found to acquire a net negative local charge in NiAl irrespective of whether they sit in the Ni or Al site. The embrittler therefore reduces the total number of electrons available for covalent bonding by removing some of the electrons from the neighboring Ni or Al atoms and localizing them at the impurity site. We show that these correlations also hold for silicon, phosporus, and sulfur.
We have examined a method of direct extraction of accurate tight-binding parameters from an ab-initio band-structure calculation. The linear muffin-tin potential method, in its full-potential implementation, has been used to provide the hamiltonian and overlap matrix elements in the momentum space. These matrix elements are Fourier transformed to real space to produce the tight-binding parameters. The feasibility of this method has been tested on the intermetallic alloy NiAl, using spd orbitals for each atom. The parameters generated for this alloy have been used as input to a real-space calculation of the local density of states using the recursion method.
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