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PRV: Preisträgervorträge

PRV II

PRV II: Preisträgervortrag

Montag, 16. März 2020, 15:00–15:30, WIL B321

Hartree-Fock simulation of hematite surfaces with a posteriori calculation of correlation energy — •David Scholz^1,2 and Thomas Stirner¹ — ¹Technische Hochschule Deggendorf, 94469 Deggendorf, Germany — ²Laureate of the Georg Simon Ohm Prize 2020

Hematite (α-Fe₂O₃) is from a technological and scientific viewpoint very interesting, in particular as catalyst, for the electro-chemical splitting of water, as magnetic sensor and as anode material for lithium-ion-batteries. Furthermore it exhibits strong correlations due to its localized 3d-electrons. In this bachelor thesis different crystalline surfaces of hematite were investigated by computer simulation via the Hartree-Fock method and an a posteriori calculation of the correlation energy. The surface energy and structure were calculated for each surface and compared in order to find the most stable facets of hematite. This talk presents the results of the bachelor thesis. On the example of the (001)-surface the influence of the electron correlation on the surface energy is demonstrated. For comparison the surface energy of chromia (α-Cr₂O₃) and alumina (α-Al₂O₃) are also shown. The calculated surface relaxations of hematite are compared with results from experiments and density functional theory.