Dresden 2026 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 17: Focus Session: High-Temperature Superconductivity in Hydride Materials at High Pressures (joint session TT/DS)
DS 17.5: Topical Talk
Donnerstag, 12. März 2026, 17:15–17:45, HSZ/0003
Predictive Tc Calculations in Hydride Superconductors — •Christoph Heil — Institute of Theoretical and Computational Physics, Graz University of Technology, Graz, Austria
The discovery of high-Tc superconductivity in compressed hydrides has sparked a surge of theoretical predictions, yet reported critical temperatures for identical structures can differ by tens of Kelvin or more. These discrepancies reflect differences in how lattice dynamics, electronic structure, and Coulomb repulsion are treated. In this talk, we will present first-principles workflows designed to make Tc calculations both more transparent and more predictive.
We combine anharmonic lattice dynamics with full-bandwidth isotropic and anisotropic Migdal-Eliashberg calculations (IsoME and EPW) that retain the full electronic density of states, and we incorporate Coulomb repulsion via screened interactions obtained from first principles rather than an empirical µ*. This framework allows us to systematically compare different approximation levels and to quantify how each approximation affects Tc.
Using case studies from high-pressure hydrides, we will demonstrate when simplified treatments remain adequate and when anharmonic effects, full-bandwidth electrons, and first-principle determination of Coulomb screening become essential for quantitative accuracy. I will provide practical guidelines for reliable, reproducible Tc predictions and discuss how rigorous superconductivity calculations complement crystal-structure prediction efforts in the search for new superconductors.
Keywords: electron-phonon superconductivity; Eliashberg theory; anharmonic phonons; hydrides; screened Coulomb interaction