First part: study the post-perovskite transition in Fe- and Al-bearing bridgmanite from DFT + U. Final target: organize ab initio results and engage in packages and database.
The pressure- and temperature-induced high spin (HS) to low spin (LS) crossover of Fe2+ ions in ferropericlase (Fp), Mg(1-x)FexO, affects various mantle properties. We present results from a free energy model that goes beyond the ideal HS-LS solid solution framework.
Website design for my research group done in 2019. Currently, I am maintaining the publications and events updated.
Provide some of the PAW datasets were developed by our research group.