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.

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)