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

Locht, Inka Laura Marie,1986-Uppsala universitet,Materialteori,Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525AJ Nijmegen, The Netherlands,Materials Theory (författare)

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.

Di Marco, Igor,dr.Uppsala universitet,Institutionen för fysik och astronomi (preses)
Eriksson, Olle,Prof.dr.Uppsala universitet,Institutionen för fysik och astronomi (preses)
Fasolino, Annalisa,Prof.dr.Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525AJ Nijmegen, The Netherlands (preses)
Katsnelson, Mikhail I.,Prof.dr.Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525AJ Nijmegen, The Netherlands (preses)
Wehling, Tim,Prof.dr.Institute for Theoretical Physics, Bremen Center for Computational Material Science, University of Bremen, Bremen D-28359, Germany (opponent)
Uppsala universitetMaterialteori (creator_code:org_t)

Av författaren/redakt...: Locht, Inka Laur ...; Di Marco, Igor, ...; Eriksson, Olle, ...; Fasolino, Annali ...; Katsnelson, Mikh ...; Wehling, Tim, Pr ...

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