About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Emerging Materials
|
Presentation Title |
Computational Methodological Study of Mn(taa) Spin Crossover Compound |
Author(s) |
Eric C. Fonseca, Daniel Mejia Rodriguez, Samuel Trickey, Richard Hennig |
On-Site Speaker (Planned) |
Eric C. Fonseca |
Abstract Scope |
Single molecular magnets are being explored for their utility in computers which embrace quantum mechanical effects. These compounds exhibit magnetic bistability, as they can exist stably in two different spin states, making them candidates for magnetic memory. A study of MnIII(taa) was conducted in order to determine the influence of computational methods on spin-crossover energy and ligand field splitting. These computational methods were explored in order to identify the appropriate method for studying these compounds. Calculations were systematically conducted which utilized functional choice (PBE/SCAN) and tested results with the inclusion of Van Der Waals forces and DFT+U. By utilizing linear response theory, the onsite Hubbard U value of the MnIII ion was determined self-consistently for PBE+U and SCAN+U. Preliminary results indicate that the SCAN functional on its own incorrectly predicts features of this system. However, the results are improved for all calculation combinations when dispersion relations are included. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |