First-principles calculations of defects in metal halide perovskites: A performance comparison of density functionals
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DOI: 10.1103/physrevmaterials.5.125408
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… read more here.
Keywords: metal halide; principles calculations; calculations defects; physics ... See more keywords