Structure Design and Development of Metal Oxide Superlattice as New Electronic Materials

Metal Oxides have gained much attention as new electronics materials because of their interesting properties which cannot be accomplished by the silicon electronics materials。对金属氧化物结构的原子控制是其新功能性发展的关键技术。特别是，要开发金属氧化物超晶格，因为它有一个新颖的功能，原子水平的结构设计是以精确的化学和物理理论为基础的。Hence，在目前的研究中，我们通过理论化学研究确定了金属氧化物超晶格的2个维度外延生长过程，正如我们研究了如何能够构建原子平坦和光滑的异界面，原子层的组合是稳定的，以及构建理想的异界面的最佳缓冲层。具体地说，我们开发了一个新颖的分子动力学程序MODY，它可以模拟金属氧化物超晶格的晶体生长过程。通过使用The ... More 在模拟器上，我们定义了金属氧化物电子材料、异界面结构、晶格不匹配、表面反应和表面缺陷的晶体增长机制。“我们成功地完成了最好的缓冲层和最好的水晶生长条件的设计。”Especially， we clarified that the BaO/SrO is a best buffer layer for the YBCO/SrTiO D23イエD2（001） interface。更进一步，我们选择了MgO量子点可以在蓝宝石上制造（0001）的表面和不同的MgO米勒平面控制的MgO薄膜和量子点结构的稳定性。Moreover，我们开发了涂层颗粒状晶体增长模拟器和加速量子化学分子动力学程序，使我们能够模拟大型系统和化学反应动力学，尊重。一些模拟结果是由实验和我们设计的有效性得到证实的。最后，我们将这个项目产生了大量的水果结果，用于原子控制的金属氧化物超级晶格的开发和我们最近开发的理论和程序的开发。Less（低）

Metal oxides have gained much attention as new electronics materials because of their interesting properties which can not be accomplished by the silicon electronics materials. The atomic control of the metal oxide structure is a key technology for the development of their new functionality. Especially, in order to develop the metal oxide superlattice which have a novel function, the structure design on atomic level which is based on the accurate chemical and physical theories are essential. Hence, in the present study we elucidated the 2-dimensional epitaxial growth process of metal oxide superlattice by theoretical chemistry, as well as we investigated how we can construct atomically flat and smooth hetero-interface, which combination of atomic layers is stable, and what is a best buffer layer to construct ideal hetero-interface. Concretely, we developed a novel molecular dynamics program MOMODY, which can simulate the crystal growth process of metal oxide superlattice. By using the … More above simulator we clarified the crystal growth mechanism of metal oxide electronics materials, hetero-interface structure, relaxation process of lattice mismatch, surface reaction, and surface defects. Moreover, we succeeded in the design of the best buffer layer and best crystal growth condition. Especially, we clarified that the BaO/SrO is a best buffer layer for the YBCO/SrTiOィイD23ィエD2(001) interface. Furthermore, we elucidated that MgO quantum dots can be fabricated on the sapphire(0001) surface and the stability of several MgO Miller plane controls the structure of MgO thin films and quantum dots. Moreover, we developed coarse-grained crystal growth simulator and accelerated quantum chemical molecular dynamics programs which enable us to simulate the large system and chemical reaction dynamics, respectively. Some of the simulation results were confirmed by the experiments and the validity of our design was demonstrated. Finally we concluded that this project produced much amount of fruitful results for the development of atomically controlled metal oxide superlattice by the development and application of our newly developed theories and programs. Less