Computational prediction of correlated iron compounds at high pressure and experimental synthesis

Iron is one of key elements in our contemporary technology and the backbone element of the Earth. Study on pure iron and iron-compounds in extreme conditions is important and finding new iron compounds is particularly of our interest. In this talk, I will present recent progress in finding new iron compounds at high pressure. Computationally we used ab initio structure searching strategies to predict the compositions and crystal structures based on density functional theory, which were successfully synthesized by experiments [1,2]. Dynamic mean field theory provides more precise description for the electronic structure of the predicted compounds by revealing metal-insulator transition, and spin transition induced by pressure [3, 4]. I will also discuss possible implications for geoscience of these studies [5].

[1] Nature 534 241-244 (2016)
[2] Nature 551 494-497 (2017)
[3] Phys. Rev. B 95 075114 (2017)
[4] Phys. Rev. B 100 014418 (2019)
[5] arXiv:1810.08766