Regensburg 2022 – wissenschaftliches Programm

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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 10: Focus session: Polar Materials Meet Energy demands

KFM 10.5: Vortrag

Dienstag, 6. September 2022, 11:45–12:05, H5

A first-principles study of electronic properties of lead iron niobate — •Madhura Marathe1, Anna Grunebohm2, Doru Lupascu3, and Vladimir Shvartsman31Department of Physics and Astronomy, Uppsala University, 75120 Uppsala, Sweden. — 2Interdisciplinary Center for Advanced Materials Simulations (ICAMS), Ruhr-University Bochum, 44801 Bochum, Germany — 3Institute for Materials Science and Center for Nanointegration Duisburg-Essen (CENIDE), University of Duisburg-Essen, 45141 Essen, Germany

Efficient and cost-effective photovoltaic devices require materials which have optimal band gaps for absorption in the visible spectrum. Several ferroelectric perovskite materials have been investigated for their photovoltaic performance, but have too large band gaps. One promising candidate is multiferroic lead iron niobate Pb(Fe,Nb)O3 (PFN) which has a narrower band gap [1].

We study the electronic and magnetic properties of PFN using density functional theory calculations. We explore how magnetic ordering and structure (ground-state rhombohedral versus high temperature cubic phases) influence the electronic structure and can thus be used to improve material performance.

References 1. N. Bartek, et al., Materials, 14, 6841 (2021).

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