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

复杂材料和表面的从头算理论：功能结构的预测和设计

• 批准号: DP0449424
• 负责人: Prof Catherine Stampfl
• 金额: $ 74.18万
• 依托单位: The University of Sydney
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2004
• 资助国家: 澳大利亚
• 起止时间: 2004-05-01 至 2009-04-30
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0449424
• 关键词: Ab; initio; Theory; Complex; Materials

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.

该项目使用最先进的第一原理理论，涉及对高度兴趣领域的复杂材料和表面的研究，即用于替代型的高温铁磁半导体材料，基于硝酸盐的结构，用于光电设备的基于硝酸盐的结构，可用于保护涂层的纳米复合物，以及保护性氧化剂的纳米复合材料，以及蛋白元素的氧化剂。它将在原子水平上提供基本的知识和理解，并促进与工业相关的功能材料和表面的设计和开发。