Dresden 2014 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 59: Computational Materials Modelling IX - Ferroelectrics
MM 59.4: Vortrag
Donnerstag, 3. April 2014, 16:45–17:00, IFW D
Study of nonmagnetic and ferromagnetic fcc cerium with one-electron methods — •Fabien Tran, Ferenc Karsai, and Peter Blaha — Vienna University of Technology, Vienna, Austria
Density functional theory was used to study at low temperature the α and γ phases of cerium which were identified as the nonmagnetic and ferromagnetic solutions, respectively, that we could stabilize in our calculations. Four different levels of approximations for the exchange-correlation energy were used: LDA, PBE, PBE+U, and YS-PBEh. The latter two contain an adjustable parameter, the onsite Coulomb repulsion parameter U for PBE+U and the fraction αx of Hartree-Fock exchange for YS-PBEh, which were varied in order to study their influence on the results. It is concluded that while a small value of U or αx leads to the correct trend for the stability ordering of the two phases, larger values are necessary for a better (but still not very satisfying) description of the electronic structure.