Center for Correlated Electron Systems


First-principles study of correlated oxide heterostructures: promise and challenge

October 4, 2016l Hit 911
Date : October 6, 2016 16:00 ~ 17:30
Speaker : Prof. Myung Joon Han(KAIST)
Location : Bldg. 19, Rm. 210
Due to its remarkable progress in the past decades, the electronic structure calculation based on density functional theory enables us to study the correlated electron phenomena on the first-principles level, which has been regarded as being impossible until quite recently. A fast growing research field of correlated oxide heterostructures is posing new challenges to the theoretical understanding while it simultaneously requesting the parameter-free independent simulation study from experiments. In this talk, I will try to show both promising and challenging aspects of current first-principles computation methods with our recent works of tatinates and ruthenates as examples. At the several different levels of approximations, ranging from the conventional LDA (local density approximation) and GGA (generalized gradient approximation) to DMFT (dynamical mean-field theory), our calculations have unveiled the previously unknown material characteristics some of which are still awaiting the experimental verifications. On the other hand, our study also clearly shows the limitations of current methodologies requiring further significant theoretical/computational developments