@article{cdde06b7d6cf4de3b538cfff14e588be,
title = "IrO2 Surface Complexions Identified through Machine Learning and Surface Investigations",
abstract = "A Gaussian approximation potential was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO2 facets through simulated annealing. Ab initio thermodynamics identifies (101) and (111) (1×1) terminations competitive with (110) in reducing environments. Experiments on single crystals find that (101) facets dominate and exhibit the theoretically predicted (1×1) periodicity and x-ray photoelectron spectroscopy core-level shifts. The obtained structures are analogous to the complexions discussed in the context of ceramic battery materials.",
author = "Jakob Timmermann and Florian Kraushofer and Nikolaus Resch and Peigang Li and Yu Wang and Zhiqiang Mao and Michele Riva and Yonghyuk Lee and Carsten Staacke and Michael Schmid and Christoph Scheurer and Parkinson, {Gareth S.} and Ulrike Diebold and Karsten Reuter",
note = "Funding Information: This research was supported by the Kopernikus/P2X programme (Cluster FC-A1) of the German Federal Ministry of Education and Research, the German Federal Environmental Foundation DBU, and the German Academic Exchange Service DAAD. U. D., M. R., and F. K. acknowledge support by the Austrian Science Fund (FWF, Z-250, Wittgenstein Prize). G. S. P. acknowledges funding from the European Research Council (ERC) under the European Union{\textquoteright}s Horizon 2020 research and innovation program Grant Agreement No. 864628. N. R. was supported by the Austrian Science Fund (FWF, Y847-N20, START Prize). Z. M. acknowledges the support from the U.S. National Science Foundation under Grant No. DMR 1917579. We acknowledge fruitful discussions with Johannes Margraf and Simon Wengert. The authors thank Andreas Steiger-Thirsfeld (Universit{\"a}re Service-Einrichtung f{\"u}r Transmissions-Elektronenmikroskopie, TU Wien) for support with SEM measurements. Publisher Copyright: {\textcopyright} 2020 American Physical Society.",
year = "2020",
month = nov,
day = "10",
doi = "10.1103/PhysRevLett.125.206101",
language = "English (US)",
volume = "125",
journal = "Physical Review Letters",
issn = "0031-9007",
publisher = "American Physical Society",
number = "20",
}