1）白石贤二 教授：Computational Study toward Micro Electronics Engineering
2）押山淳 教授：Large -scale density-functional calculations in real space scheme and its application to surfaces, interfaces and two-dimensional materials
（1）Computational Study toward Micro Electronics Engineering
Due to the remarkable progress of computational sciences including first principles calculations, we can predict the physical properties of new materials and device characteristics by theoretical calculations. For example, we can well reproduce surface reconstructions at the atomistic level, and we can predict the importance of oxygen vacancies in high-k HfO2oxide dielectrics based on the first principles calculations. Actually, first principles calculations are treated as crucial tool for designing future micro-electronic engineering in the present days.
In this presentation, we will show the new scientific findings which gives great insight to modern microelectronics engineering by showing some recent our activities given by first principles calculations. We discuss the importance of computational sciences for developing future micro electronics devices by showing the example of successful results of first principles calculations such as design of high-k LSI, operation mechanisms of modern memory devices including charge trap memories (MONOS) and resistance random access memories (ReRAM).
白石贤二,日本名古屋大学教授、东京大学名誉教授、筑波大学名誉教授。是理论和计算凝聚态物质科学研究领域的专家。主要从事固体的系统固有表面，界面和缺陷的电子和结构特性、纳米材料和纳米结构中的原子结构与电子特性的相关性、石墨烯，硅质等二维材料的电子特性、器件结构中薄膜生长和界面形成的机理等方面的研究。在《Phys. Rev. Lett.》《Phys. Rev. B》等杂志发表高水平学术论文300余篇，曾获得ACM戈登贝尔奖、主持项目创新领域的科学研究，日本MEXT“通过计算机进行材料设计”，JST-CREST“基于计算量子理论科学的纳米结构构建”。
（2）Large -scale density-functional calculations in real space scheme and its application to surfaces, interfaces and two-dimensional materials
Facing current and future massively parallel architecture of supercomputers, we need to make close collaboration between the fields of physical science and computer science. Such collaboration we name COMPUTICS is already in progress (http://computics-material.jp/index-e.html). I here explain an example of such collaboration which allows us to perform total-energy electronic-structure calculations based on the density-functional theory (DFT) in the real-space scheme for tens-of-thousands-atom systems and also the real-space Car-Parrinello Molecular Dynamics simulations for thousands-of-atom systems. I first explain how we are able to perform such large-scale computations efficiently in our code named RSDFT. Recent development of the device simulation combined with the non-equilibrium Green’s function (NEGF) method and its application to Si nanowire MOSFETs are also reported.
As examples of the application to materials science, I will discuss (1) the localization of Dirac electrons induced by moire pattern in twisted bilayer graphene, (2) intrinsic carrier traps near SiC/SiO2interfaces, (3) ammonia decomposition and N incorporation on epitaxially grown GaN films, and possibly (4) the formation of amorphous systems with thousands of atoms.
In collaboration with J.-I Iwata (Advance Soft), D. Takahashi (U Tsukuba), G. Milnikov (Osaka U), N. Mori (Osaka U), K. Uchida(Kyoto Inst Tech), Y.-i. Matsushita (Tokyo Inst Tech), K. M. Bui(Nagoya U), M. Boero (Strasbourg U), and K. Shiraishi (Nagoya U).