High photovoltaic performance of lead-free Cs2AgInCl6-xBrx perovskite solar cell using DFT and SCAPS-1D simulations

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

Natural Sciences, Chemistry, Physics +16

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

Natural Sciences, Physics, Computational Electromagnetics +6

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

Natural Sciences, Physics, Computational Chemistry +13

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

Akihiro Kojima, Kenjiro Teshima, Yasuo Shirai et al. · Journal of the American Chemical Society · 2009 · 22.6K citations

Natural Sciences, Chemistry, Materials Science +17

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

Natural Sciences, Computer Science, Physics +11