Regensburg 2016 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 88: Frontiers of Electronic Structure Theory: Focus on Topology and Transport V
O 88.10: Vortrag
Donnerstag, 10. März 2016, 17:15–17:30, H24
Electronic structure of selected superheavy elements (Z>104) — •Hana Cencarikova1 and Dominik Legut2 — 1Institute of Experimental Physics, SAS, Kosice, Slovakia — 2IT4Innovations Center, VSB-TU Ostrava, CZ 708 33 Ostrava, Czech Republic
The electronic structure of selected super-heavy elements (Z>104) have been determined from the first-principle calculations based on the density functional method. To determine the ground-state structure we have calculated number of basic phases including the face-centered cubic, body-centered cubic, simple cubic as well as hexagonal closed packed structures. Our results were obtained using local density approximation for the exchange and correlation effects and without and with the spin-orbit interaction for the band states. The analysis has been focused on the determination of the electronic density of states, electronic band structure dispersion relation, mechanical properties (elastic constants) and selected thermodynamical properties.