SKM 2021 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 5: Poster Session: Superconductivity

TT 5.4: Poster

Monday, September 27, 2021, 13:30–16:00, P

Development of an ab initio Bogoliubov-de Gennes method with applications to Nb(110) — •Philipp Rüßmann and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, Jülich, Germany

Ab initio calculations based on density functional theory (DFT) play a major role in understanding and improving quantum materials. Recently, material platforms for topological superconductivity have attracted a lot of attention. Typically materials require a combination of topological insulator, superconductor and magnetic materials and are promising candidates for the realization of Majorana-based qubits.

In this work we present the Bogoliubov-de Gennes extension of the JuKKR code that is based on the all-electron full-potential relativistic Korringa-Kohn-Rostoker Green-function method (https://jukkr.fz-juelich.de). We demonstrate the features of our code using bulk Nb and Nb(110) surfaces as examples, discussing the importance of spin-orbit coupling and showing calculations of the superconducting gap through the layers of thin films of Nb(110). These calculations establish the computational technology that opens the doors to studying the interfaces of superconductors and topological materials and gain insights into the proximity effect and the interplay of the electronic structure in quantum materials from first-principles calculations.

We acknowledge funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy -- Cluster of Excellence Matter and Light for Quantum Computing (ML4Q) EXC 2004/1 -- 390534769.