Description
Determining the finite temperature structure of the hybrid perovskite MAPbI3 at high accuracy is a challenge for both experimental and theoretical methods. A very powerful computational method is ab-initio molecular dynamics. It comes with the necessity of choosing a density functional approximation which directly influences the atomic structure. The complexity of the system has lead to the development of more approximate methods, such as classical force fields and model hamiltonians. Here we compare the different computational methods by analysis of the MA molecular ordering patterns in one consistent manor. For those methods that also describe the PbI3 framework its symmetry is analyzed. Available experimental data in literature is discussed and compared to the outcomes of the different methods. The spread in these data is still too large to uniquely determine a method that ’best’ describes the perovskite. However, the comparison on equal footing between the computational methods does allow to evaluate the applicability of the different approximations.| Period | 16 Mar 2018 |
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| Event title | DPG Frühjahrstagung Berlin 2018: DPG-Frühjahrstagung der Sektion Kondensierte Materie (SKM) gemeinsam mit der European Physical Society (CMD) |
| Event type | Conference |
| Location | Berlin, Germany, BerlinShow on map |
| Degree of Recognition | International |