Abstract
Crystal structure prediction has been applied successfully to discover novel materials and associated physical properties. It was well tested computationally to reproduce existing compounds and even it became very powerful to find new materials at extreme conditions such as pressure, temperature, and confined geometries. In pressure dimension, most materials undergoes phase transition, and in these days we are witnessing discovery of several interesting physical properties such as room temperature superconductivity, superionicity in ice and hydrous minerals, electride formation, and unexpected superoxide, which are related to structural phase transitions. Crystal structure prediction based on density functional theory plays a critical role in aforementioned studies as in silico experiments. I will present our theoretical predictions, which lead to experimental synthesis at high pressure.
Since December 2015, Dr. Duck Young Kim has been a researcher at the Beijing High Pressure Science Research Center (HPSTAR), primarily engaged in research in the field of computational high-pressure physics. He earned his Ph.D. in Condensed Matter Physics from Uppsala University in Sweden in 2009. He then conducted postdoctoral research at the Cavendish Laboratory of the University of Cambridge in the UK (2009–2011) and at the Carnegie Institution for Science in the United States (2011–2014). After being promoted to a researcher at the Carnegie Institution for Science, he joined HPSTAR. He has received the Ångström premium Award from Uppsala University in 2010, the Berzelius Prize from the Royal Society of Sciences in Uppsala, Sweden in 2012, and the Jamieson Award from the International Association for the Advancement of High Pressure Science and Technology (AIRAPT) in 2013. He has published over 75 academic papers, including 3 in Nature, 1 in Nature Materials, 1 in Nano Letters, 3 in Science Advances, 3 in Nature Communications, 1 in Nature Geoscience, 7 in PNAS, and 5 in Physical Review Letters.