First principles prediction of materials for spintronics: From bulk to nano

The continued down-scaling of complementary metal-oxide-semiconductor (CMOS) devices requires replacement of the conventional Si dioxide or oxynitride dielectric by alternative high-k materials immediately. For long term consideration, electron devices may be replaced by spintronic devices which make use of both charge and spin, two fundamental properties of electron. However, to realize these, many materials issues to be addressed. Materials design based on computational methods is playing an increasingly important role in today's materials science and engineering research. Among the various approaches, the first-principles electronic structure method based on density functional theory (DFT) is ideal for designing new materials because such methods do not require experimental inputs and prior knowledge on the materials. We have been using first-principles method to study properties of materials for future advanced technologies and to design new materials. Some of our recent works are discussed.