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Cohesive and Spectr...
Cohesive and Spectroscopic properties of the Lanthanides within the Hubbard I Approximation
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- Locht, Inka Laura Marie, 1986- (författare)
- Uppsala universitet,Materialteori,Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525AJ Nijmegen, The Netherlands,Materials Theory
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- Di Marco, Igor, dr. (preses)
- Uppsala universitet,Institutionen för fysik och astronomi
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- Eriksson, Olle, Prof.dr. (preses)
- Uppsala universitet,Institutionen för fysik och astronomi
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- Fasolino, Annalisa, Prof.dr. (preses)
- Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525AJ Nijmegen, The Netherlands
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- Katsnelson, Mikhail I., Prof.dr. (preses)
- Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525AJ Nijmegen, The Netherlands
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- Wehling, Tim, Prof.dr. (opponent)
- Institute for Theoretical Physics, Bremen Center for Computational Material Science, University of Bremen, Bremen D-28359, Germany
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(creator_code:org_t)
- Uppsala universitet, 2015
- Engelska 81 s.
- Relaterad länk:
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Lantanides
- rare earths
- cohesive properties
- volume
- bulk modulus
- magnetism
- magnetic properties
- photoemission spectroscopy
- XPS
- BIS
- Hubbard I Approximation
- DMFT
- DFT
- RSPt
- Full Potential Linear Muffin-tin orbitals
- 4f electrons
- localization
- bonding
- Physics with spec. in Atomic, Molecular and Condensed Matter Physics
- Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik
Publikations- och innehållstyp
- vet (ämneskategori)
- lic (ämneskategori)
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