▣ Title : Materials

Design from First-Principles Calculations : Density

Functional Theory approach

▣ Speaker : Ji-Hoon Shim(POSTECH)

▣ Date & Time : Friday, December  5 (2:00 ~ 3:30pm)

▣ Place : LG Research Building, Room #101

▣ Host : Prof. Joon-Ho Cho(T.2377)

▣ Abstract :

First-principles

calculation based on the density functional theory (DFT) is the widely used

approach for quantitative description of physical properties of various

materials. During last half century, it has been applied to many area of

materials science for predicting and designing new functional materials. For

example, there have been the analysis of lattice properties, electrical/thermal

properties, optical spectroscopy, and photoemission spectrum as well as the

design of superconductor, magnetic material, ferroelectric material, and

thermoelectric material. On the other hand, there are also many exotic

materials which cannot be simply explained by simple DFT approach because of

the strongly correlated electron effect. Such behaviors include high temperature

superconductivity, colossal magnetoresistance, and

metal-insulator transition, and they are usually observed in materials

containing partially occupied d- or f-orbital electrons. During last 10 years,

DFT+DMFT (dynamical mean field theory) has been the most successful approach

for strongly correlated system. In this talk, I will introduce recent DFT and

DFT+DMFT applications on heavy fermion superconductor, actinide nuclear fuel

materials, thermoelectric materials, and Dirac materials.