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Colloquium – Benjamin Geisler (U. Duisberg-Essen)

Date January 10 @ 4:00 pm - 5:00 pm

Exploring the Physics of Complex Oxides: From First Principles to Deep Learning

Via Zoom

Transition metal oxides host a variety of intriguing physical phenomena that result from electronic
correlations and the strong coupling of charge, spin, orbital, and lattice degrees of freedom. Precise
atomic-scale growth techniques yield complex oxides which exhibit novel effects that are absent in
the constituent bulk compounds. High-performance computing proves to be essential for a
fundamental understanding of the underlying mechanisms.
In the first part of this talk, I will demonstrate in the spirit of a first-principles materials design how to
devise artificial transition metal oxides with tailored thermoelectric properties for energy conversion
applications [1, 2]. The second part is motivated by the recent observation of superconductivity in
infinite-layer NdNiO2 films on SrTiO3(001) [3], which is absent in bulk NdNiO2. Simulations unraveled
the key role of the interface: Polarity mismatch drives a surprising electronic reconstruction that
results in the emergence of a correlated two-dimensional electron gas in the substrate. The
concomitant depletion of the self-doping Nd 5d states renders infinite-layer nickelates close to
cuprate superconductors [4]. Finally, I will provide a broader perspective on the infinite-layer
materials class and illustrate how artificial intelligence, firmly rooted in fundamental physical
principles, allows unconventional insights and, with its fast predictive power, complements modern
materials design [5].
[1] B. Geisler, P. Yordanov, M. E. Gruner, B. Keimer, and R. Pentcheva, PSSB 2100270 (2021)
[2] B. Geisler and R. Pentcheva, WO 2018/146269, Patent granted (2020)
[3] D. Li et al., Nature 572, 624 (2019)
[4] B. Geisler and R. Pentcheva, Phys. Rev. B 102, 020502(R) (2020)
[5] A. Sahinovic and B. Geisler, Phys. Rev. Research 3, L042022 (2021)

Host: Peter Hirschfeld


January 10
4:00 pm - 5:00 pm
Event Category:


Via Zoom