Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 47: Poster Session II

MM 47.19: Poster

Mittwoch, 14. März 2018, 18:30–19:45, Poster C

Ab initio electronic structure calculation of Cn element — •Hana Čenčariková¹ and Dominik Legut² — ¹Institute of Experimental Physics, Slovak Academy of Sciences, Watsonova 47, 040 01 Košice, Slovakia — ²IT4Innovations Center, VSB Technical University of Ostrava, 17.listopadu 15, 708 33 Ostrava-Poruba, Czech Republic

The first-principle calculations in the framework of the density functional theory have been used to the study of selected properties of super-heavy element Cn. The special attention has been focused to the correct description of the energetically favored crystal structure, taken into account five basic crystal types: the body-centered, the face-centered, the simple cubic, the hexagonal cosed packed and the rhombohedral structure. The energy-volume analyses has been done usign the spin-orbit calculations with the scalar relativistic base and the extended second variational method including the relativistic 6p_1/2 local orbitals for the description of the 6p states. Furthermore, the criteria of mechanical stability have been investigated based on the calculated elastic constants. Finally, the metal character of Cn element has been determined from the analysis of the total density of states as well as the band-structure calculations.

Acknowledgement: H.C. acknowledges support by the Slovak Research and Development Agency under Grant Nos. DS-2016-0046, APVV-16-0186 and VEGA-0043-16. D. L. acknowledges support by the Mobility grant No. 8X17046.