Regensburg 2025 – scientific programme
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SYES: Symposium Electronic Structure Theory for Quantum Technology: From Complex Magnetism to Topological Superconductors and Spintronics
SYES 1: Electronic Structure Theory for Quantum Technology
SYES 1.2: Invited Talk
Friday, March 21, 2025, 10:00–10:30, H1
Topological superconductivity from first principles — Bendegúz Nyári1,2, András Lászlóffy3, Levente Rózsa3,2, Gábor Csire4, Balázs Újfalussy3, and •László Szunyogh2,1 — 1HUN-REN BME Condensed Matter Research Group, Budapest, Hungary — 2Budapest University of Technology and Economics, Budapest, Hungary — 3HUN-REN Wigner Research Centre for Physics, Budapest, Hungary — 4Materials Center Leoben Forschung GmbH, Leoben, Austria
Magnetic chains manufactured on superconductors are possible candidates for fault tolerant quantum computing architectures. Due to the interplay of magnetism and superconductivity these systems are suitable to host topological zero-energy end states, the so-called Majorana Zero Modes (MZM). In this talk we present a first-principles approach suitable to study atomic chains by employing an embedding technique within the Multiple Scattering Theory, combined with the solution of the Bogoliubov--de Gennes equations. In case of Fe chains on an Au monolayer on Nb(110) we show that the formation of MZMs is supported in a broad range of spin-spiral states. Through computer experiments we also demonstrate the emergence of topological fragmentation and simulate the shifting of MZMs within the nanowire. Our computational method allows for calculating the one-dimensional band structure of infinite chains which provides a clear picture to analyze the topological properties of Shiba bands. The band structure is calculated and compared with the quasiparticle interference spectrum for Mn chains on Nb(110) and Ta(110).
Keywords: topological superconductivity; Majorana zero modes; Shiba bands; first principle simulations