6.3 KIM Duckyoung

Computational study on novel oxidation state of iron, peroxide FeO2:

understanding physical properties and implication to geoscience

Discovery of novel oxidation state of iron, FeO2 under pressure, [1] becomes great interest of scientific communities, and especially it suggests a paradigm change to our conventional understanding of geoscience [2, 3]. While multiple follow-up research results from geoscience perspectives provides alternating chemical paths to synthesize it [4, 5] and substantial evidences of the existence at the deep lower mantle conditions [6], there are much room for condensed matter community to tackle it.  

In this presentation, I would like to show recent theoretical results of our collaboration teams combined with experimental results to emphasize how condensed matter theoretical works can be related and interpreted to the understanding of the Earth. I will show results for metal-insulator transition [7], spin transition, and molecular dynamic simulation.

[1] Q. Hu*, D. Y. Kim*, W. Yang*, et al., Nature 534 241 (2016)

[2] T. Yagi, Nature 534 183-184 (2016) (News & Views)

[3] G. Graziano, Nat. Rev. Chem. 1 0023 (2017) (research highlight)

[4] H.-k. Mao, et al., Natl. Sci. Rev. nwx109, https://doi.org/10.1093/nsr/nwx109 (2017)

[5] Q. Hu*, D. Y. Kim*, Jin Liu*, et al., Proc. Natl. Acad. Sci. 114 1498 (2017)

[6] J. Liu*, Q. Hu*, D. Y. Kim, et al., Nature 551 494 (2017)

[7] B. G. Jang, D. Y. Kim#, J. H. Shim#, Phys. Rev. B 95 075114 (2017)