4 research outputs found
Reduction of the Three Dimensional Schrodinger Equation for Multilayered Films
In this paper, we present a method for reducing the three dimensional
Schrodinger equation to study confined metallic states, such as quantum well
states, in a multilayer film geometry. While discussing some approximations
that are employed when dealing with the three dimensionality of the problem, we
derive a one dimensional equation suitable for studying such states using an
envelope function approach. Some applications to the Cu/Co multilayer system
with regard to spin tunneling/rotations and angle resolved photoemission are
discussed.Comment: 14 pages, 1 figur
Systematic first-principles study of impurity hybridization in NiAl
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.Comment: Revtex, 8 pages, 7 eps figures, to appear in Phys. Rev.
Eft for DFT
These lectures give an overview of the ongoing application of effective field
theory (EFT) and renormalization group (RG) concepts and methods to density
functional theory (DFT), with special emphasis on the nuclear many-body
problem.Comment: 57 pages, to appear in the proceedings of the ECT* school on
"Renormalization Group and Effective Field Theory Approaches to Many-Body
Systems", Springer Lecture Notes in Physics; acknowledgment adde