제일 원리 계산을 통한 박막에서의 양자 물질 게놈과 활성 화된 촉매 연구

Abstract

In an organism, the unique structure and subsequent function of a protein are determined singly by the gene sequence. Human Genome Project, aided by advanced computation technology, have begun to unlock the complexity surrounding gene sequence and its role in determining biological function, bringing about significant advances in biotechnology and medicine. In this spirit, we initiate quantum materials genome research, which can combine many condensed-matter issues with computation. In the condensed matters, a well-defined order parameter such as spin, charge, symmetry, and lattice can be seen as material genes. Unlocking their coupling/combination and its manifestation in the hierarchical materials imply endless possibilities for material engineering and design, and hold the key for creating new phases out of old materials. By applying quantum materials genome method, first, I will talk about how to induce drastic phase transitions by altering the largest magnetic interaction, which is superexchage in oxides, via its coupling to lattice distortions such as ferroelectric or Jahn-Teller. Second, by stacking conventional catalysts on high-k material, dynamic response is endowed to rapidly-changing chargedintermediate molecules and accelerate various photocatalytic reactions such as water-splitting. Overall, I will highlight the importance of systematic genome study of various order-parameters to reveal hidden phases and maximize photo-catalytic capabilities in thin-film oxides.