Contrasting GGA and hybrid functionals description of dynamic properties of CsPbI3
Ali Kachmar a
a Qatar Foundation, Qatar Environment and Energy Research Institute (QEERI), Hamad Bin Khalifa University (HBKU), P.O. Box 34110, Doha, Qatar, Qatar
Online Conference
Proceedings of Internet Conference on Theory and Computation of Halide Perovskites (ComPer)
Online, Spain, 2020 September 8th - 9th
Organizers: Giacomo Giorgi and Linn Leppert
Oral, Ali Kachmar, presentation 020
Publication date: 4th September 2020

Caesium lead iodide perovskite exhibit similar structural properties than methylammonium (MA) lead iodide, in particular with respect to the inorganic cage. Both systems show anharmonic behavior in the halide dynamics. Having Cs instead of MA as the cation allows for a study based on expensive hybrid functionals. Considering that most of the reported first principles molecular dynamics simulations were performed using GGA functionals, it becomes pertinent to question what are the corresponding results when the forces are accounted for using the more accurate hybrid functionals. In this work we present a comparison between PBE and hybrid functionals for the anharmonicity of the halide atoms at high temperature. Our study is based on first principles molecular dynamics simulations on large 444 supercells and trajectories extending up to 60 ps.

© Fundació Scito
We use our own and third party cookies for analysing and measuring usage of our website to improve our services. If you continue browsing, we consider accepting its use. You can check our Cookies Policy in which you will also find how to configure your web browser for the use of cookies. More info