Dresden 2017 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 39: Superconductivity: (General) Theory
TT 39.9: Vortrag
Mittwoch, 22. März 2017, 11:45–12:00, HSZ 103
Ab-initio characterization of superconductivity in the elemental phases of phosphorus: from black-P up to 350 GPa — •Antonio Sanna1, Jose Flores-Livas2, Gianni Profeta3, and Lilia Boeri4 — 1MPI for Microstucture Physics, Halle, Germany — 2University of Basel, Switzerland — 3University of L’Aquila, L’Aquila, Italy — 4TU Graz, Austria
We present the result of a complete ab-initio characterization of elemental phosphorus in its structural and superconducting properties.
At low pressure we discuss the possibility of superconductivity in Black-P upon doping. In the high pressure regime we investigate thermodynamic stability by performing structural search with the minima hopping method. This way identifying structures that are likely to form upon compression. On the low enthalpy structures we perform full electronic and phononic characterization within DFT-PBE. Superconducting properties are predicted by means of Density Functional Theory for Superconductors.
Apart from several interesting predictions, calculations provide a nice interpretation of the existing experimental data, in particular of the evidence that different experimental procedures lead to significantly different values of the critical temperature.