Electronic structure calculations for free and immersed atoms are performed in the context of unrestricted Hartree-Fock Theory. Spherical symmetry is broken, lifting de-generacies in electronic configurations involving the magnetic quantum number m. Basis sets, produced from density functional theory, are then explored for completeness. Com-parison to spectroscopic data is done...
The focus of this thesis is a study of the thermodynamics and
the transport of oxygen in yttrium-doped cubic zirconia (Zr0₂). This
material is representative of other ceramics with the same crystal
structure (Y-Ce0₂ etc.). The Monte Carlo technique as developed by
Metropolis et al. is used to calculate thermodynamical...
Total energy calculations based on density functional theory are generally a good
approach to obtain the properties of solids. The local density approximation (LDA) is
widely used for calculating the ground state properties of electronic systems; for excited
states the errors are in general unknown. The important aspects of LDA...
Molecular dynamics is a technique in which the
trajectories of a group of particles are calculated as a
function of time by integrating the equations of motion. In
this thesis we study the use of molecular dynamics for atoms
in a crystal.
A model is introduced which describes interactions of...
The magnetocrystalline anisotropy energy (MAE) for fcc Ni and bcc Fe is calculated as the difference of single particle energy eigenvalue sums using a tight-binding model. For nickel we predict a MAE of -0.15 eV and the wrong easy axis, for iron we find a MAE of -0.7 eV with...
Immersion energies of atoms in a jellium environment were calculated using density functional theory and the Kohn-Sham (KS) equations. It was found that the KS scheme does not destroy an existing axial symmetry of the electron structure of the impurity atom. The definition of phase shifts was extended to those...
A large amount of research has been done in which the magnetocrystalline anisotropy energy for fcc Ni and bcc Fe was calculated based on the electronic structure of these elements. Unfortunately; the results of these studies don't agree with each other and also differ from the experimental observation. In a...
Contamination events at Oak Creek, which runs through Oregon State University Research lands, prompted investigations into alternate transport mechanisms for moving liquid effluent from OSU Diary lands to Oak Creek. Magnetometer surveys conducted at the Diary identified magnetic signatures spatially associated with sub-surface locations of drain tiles, a 12-inch pipe,...
The code is developed for the calculation of the magneto-crystalline anisotropy (MAE) in thin films using a classical Heisenberg hamiltonian with a correction developed by Van Vleck. A Metropolis style Monte Carlo algorithm was used with adequate corrections to accelerate the calculation. The MAE was calculated for the case of...