Berlin 2018 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 40: Topical Session (Symposium MM): Big Data in Materials Science - Managing and exploiting the raw material of the 21st century
MM 40.5: Talk
Wednesday, March 14, 2018, 16:30–16:45, TC 006
Finding new superconductors: doped insulators and the construction of computational descriptors — •Antonio Sanna1, Jose’ A. Flores-Livas2, Henning Glawe4, Kay Dewhurst1, Gianni Profeta3, and E.K.U. Gross1 — 1MPI of microstructure physics, Halle — 2University of Basel — 3Universita’ de L’Aquila — 4MPI for the structure ad dynamics of matter, Hamburg
Searching for thermodynamically stable new superconductors is computationally quite demanding. But thermodynamic stability is not a necessary requisite for a system to exist and to be of technological and scientific relevance. Simple cases of non thermodynamically stable materials are doped insulators that, at high doping, can become metallic and even superconductors. We show a few interesting cases we have recently investigated: phosphorene and water under pressure.
This type of ab-initio approaches are however computationally expensive and can not easily be applied to the investigation of large databases of materials or within accelerated material design algorithms. In this case a viable strategy could be to try to construct superconductivity descriptors, meant to be computationally cheap quantities (on the order of a Kohn-Sham DFT calculation) that, still, are able give a reliable indication of the superconducting coupling in a system. We review some past ideas, present a few new descriptors and validate them towards the actual ab-initio calculation.