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First-principles calculations of defects in metal halide perovskites: A performance comparison of density functionals

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Haibo Xue, 2 Geert Brocks, 2, 3 and Shuxia Tao 2, ∗ Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, P.O. Box 513, 5600MB Eindhoven, the… Click to show full abstract

Haibo Xue, 2 Geert Brocks, 2, 3 and Shuxia Tao 2, ∗ Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, P.O. Box 513, 5600MB Eindhoven, the Netherlands. Center for Computational Energy Research, Department of Applied Physics, Eindhoven University of Technology, P.O. Box 513, 5600MB Eindhoven, the Netherlands. Computational Materials Science, Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500AE Enschede, the Netherlands.

Keywords: metal halide; principles calculations; calculations defects; physics; defects metal; first principles

Journal Title: Physical Review Materials
Year Published: 2021

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