Ab initio Theory in Complex Materials and Surfaces: Prediction and Design of Functional Structures

利用最先进的第一性原理理论，该项目涉及复杂材料和表面的研究，这些材料和表面是高科技领域的核心，即用于自旋电子学的高温铁磁半导体材料，用于光电器件的氮基结构，用于保护涂层的纳米复合材料，以及多相氧化催化。它将提供原子水平上的基本知识和理解，并将促进与工业相关的功能材料和表面的设计和开发。

Using state-of-the-art first-principles theory, this project involves the study of complex materials and surfaces which are central to areas of high technological interest, namely, high temperature ferromagnetic semiconductor materials for spintronics, nitride-based structures for optoelectronic devices, nanocomposites for protective coatings, as well as heterogeneous oxidation catalysis. It will provide fundamental knowledge and understanding on the atomic level, and will facilitate the design and development of functional materials and surfaces of relevance to industry.