Dresden 2026 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 17: Data-driven Materials Science: Big Data and Workflows II
MM 17.4: Vortrag
Dienstag, 10. März 2026, 14:45–15:00, SCH/A251
A high-throughput study of heterostructures with polar discontinuities — •Maria Andolfatto1, 2, 3, Junfeng Qiao2, 1, Davide Campi3, and Nicola Marzari1, 2 — 1PSI - Switzerland — 2EPFL - Switzerland — 3Unimib - Italy
Heterostructures composed of two bulk insulating materials with different polarizations can exhibit localized conductive states at the interfaces and could lead to a wide range of technological applications. Currently, most studies focus on perovskite-based materials to engineer such heterostructures, whose number and performance is limited. This project aims to identify new candidate heterostructures exhibiting interface-localized conductive states by leveraging high-throughput computational screening. Starting from thousands of bulk materials, we compute the polarization and we systematically identify thousands of possible interface combinations. Finally, we analyze the resulting localized density of states of thirty-one heterostructures to assess the formation of two-dimensional electron gases (2DEGs).
Keywords: 2d electron gas; polarization discontinuity; heterostructure