LPS Seminar

Date
Wed, Jan 22, 2020 2:30 pm - 3:30 pm
Location
8050 Greenmead Drive, College Park, MD 20740,

Description

 Title : Computational prediction of correlated iron compounds at high pressure and experimental observations
Speaker Name: Dr. Duck Young Kim
Speaker Institution : Center for High Pressure Science and Technology Advanced Research

Abstract : In high-pressure research, computational materials design becomes an essential tool prior to experimental synthesis by predicting crystal structures and to estimate physical/chemical properties in extreme conditions, which enables in silico experiments. Iron is one of the key elements in our contemporary technology and the backbone element of the Earth. Thus, study on pure iron and iron compounds is important and finding new iron compounds is particularly of our interest. In this talk, I will present recent progress in finding novel iron compounds by synergic efforts from both computational condensed matter theory and experiment. 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

*NEW POLICY: All Visitors to LPS must present a photo ID for entry to the colloquium*


Note: LPS is located at 8050 Greenmead Drive in College Park. There is parking at LPS and overflow parking at the adjacent LTS building but not at the 4H building. LPS is on the UMCP shuttle route; take #105 for the Courtyard Apts. Please use the phone on the left hand side of the front door to call the receptionist for entry.
For more information please contact Dave Bowen [This email address is being protected from spambots. You need JavaScript enabled to view it.] or Prof. Isaak Mayergoyz.