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Approximate Molecular and Crystal Field Excitation Energies Derived from Density Functional Theory
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
(English)Manuscript (Other academic)
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-91749OAI: oai:DiVA.org:uu-91749DiVA: diva2:164580
Available from: 2004-04-28 Created: 2004-04-28 Last updated: 2012-04-01Bibliographically approved
In thesis
1. Theory of Crystal Fields and Magnetism of f-electron Systems
Open this publication in new window or tab >>Theory of Crystal Fields and Magnetism of f-electron Systems
2004 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

A parameter free approach for the calculation of the crystal field splitting of the lowest Russel-Saunders J-multiplet in f-electron systems has been developed and applied to selected compounds. The developed theory is applicable to general symmetries and is based on symmetry constrained density functional theory calculations in the local density or in the generalised gradient approximation.

The magnetocrystalline anisotropy of Gd has been analysed. It has been shown that the peculiar orientation of the easy axis of magnetisation is consistent with an S-ground state. Further, the temperature dependence of the easy axis of magnetisation has been investigated and it has been shown that the temperature driven reduction of the effective magnetisation is the principal mechanism responsible for it.

A new method has been developed that allows for theoretical studies of the electronic structure and total energy of elements and compounds in an intermediate valence regime. The method combines model and first-principles band structure calculations, therefore being accurate and computationally efficient. It has been applied to Yb metal under pressure obtaining a remarkable agreement with experimental observations for the equation of state and the x-ray absorption spectroscopy.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2004. 61 p.
Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1104-232X ; 976
Theoretical physics, Crystal Field, Magnetism, Electronic Structure, Teoretisk fysik
National Category
Physical Sciences
urn:nbn:se:uu:diva-4257 (URN)91-554-5963-3 (ISBN)
Public defence
2004-05-19, Polhemssalen, Ångström Laboratory, Lägerhyddsvägen 1, Polacksbacken, Uppsala, 10:15
Available from: 2004-04-28 Created: 2004-04-28Bibliographically approved

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Brooks, Michael S. S.Eriksson, Olle
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