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 previous
thesis the effects of numerical errors in the Brillouin zone integrations were investigated.
The results of that work explain why different calculations give different
results, but do not explain the difference with experiment. The conclusion was
that the underlying bandstructure, which was calculated using standard approximations,
was not correct.
The bandstructure of these elements will be different when improved
prescriptions for the exchange-correlation energy are used. There is, however, no
clear indication along which lines this approximation should be improved. Here
we have taken a different approach to change the bandstructure. We suspected
that some important interactions between different atomic orbitals are either
ignored or miscounted. In this work, we examined the sensitivity of the energy on
the interaction between those orbitals and studied in detail the consequences of
changes in some interaction parameters which gave rise to a large energy change.
The main result of this work is a better understanding of the relation between
changes in the electronic structure in k-space and the resultant change in the
magnetocrystalline anisotropy energy. In addition, this work takes another step
in trying to find a better understanding how the magnetocrystalline anisotropy
energy relates to interactions between neighboring atoms. / Graduation date: 2000
| Identifer | oai:union.ndltd.org:ORGSU/oai:ir.library.oregonstate.edu:1957/33266 |
| Date | 14 February 2000 |
| Creators | Wang, Haiyan |
| Contributors | Jansen, Henri J. F. |
| Source Sets | Oregon State University |
| Language | en_US |
| Detected Language | English |
| Type | Thesis/Dissertation |
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