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Cohesive and Spectroscopic properties of the Lanthanides within the Hubbard I Approximation

We describe the rare-earth elements using the Hubbard I approximation. We show that the theory reproduces the cohesive properties, like the volume and bulk modulus, and we find an excellent agreement between theory and experiment for the (inverse) photo emission spectra of the valence band. In addition we reproduce the spin and orbital moments of these elements. This licentiate thesis contains an introduction to the cohesive, magnetic and spectral properties of the rare-earth elements, to density functional theory and to density functional theory in combination with dynamical mean-field theory within the Hubbard I approximation. We also focus on some technical details, e.g. the optimal basis used in the electronic structure code and the role of charge self-consistency in properly describing the valence electrons.

Identiferoai:union.ndltd.org:UPSALLA1/oai:DiVA.org:uu-267285
Date January 2015
CreatorsLocht, Inka Laura Marie
PublisherUppsala universitet, Materialteori, Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525AJ Nijmegen, The Netherlands
Source SetsDiVA Archive at Upsalla University
LanguageEnglish
Detected LanguageEnglish
TypeLicentiate thesis, comprehensive summary, info:eu-repo/semantics/masterThesis, text
Formatapplication/pdf
Rightsinfo:eu-repo/semantics/openAccess

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