Bulk and Surface Structural Properties of Materials

材料的体积和表面结构特性

• 批准号: 9613648
• 负责人: David Vanderbilt
• 金额: $ 25.5万
• 依托单位: Rutgers University New Brunswick
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-12-15 至 1999-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9613648&HistoricalAwards=false
• 关键词: Bulk; Surface; Structural; Properties; Materials

9613648 Vanderbilt The proposed research program in this grant consists of (1) development of accurate, efficient and robust computational algorithms capable of treating large system sizes needed for a realistic computer modeling of materials and (2) to apply these methods to study several important material systems, especially oxides and their surfaces and interfaces. The primary computational tool will be plane-wave pseudopotential approach to density-functional theory, but a tight-binding, linear-scaling method will also be used. "Ultrasoft" pseudopotential methods will be used to study the defect structures and electronic states at TiO2 surfaces and Si:SiO2 interfaces. %%% The research in this grant is partly to develop sophisticated but fast ways of using computers to calculate properties of materials. The principal applications are to understand the structure of defects at surfaces and interfaces in oxides. An important long range goal is also to understand the relationship between ferroelectricity and surface structure. ***

9613648范德比尔特提出的研究计划，在这个补助金包括（1）准确，高效和强大的计算算法的发展，能够处理大系统的尺寸需要一个现实的计算机建模的材料和（2）应用这些方法来研究几个重要的材料系统，特别是氧化物及其表面和界面。 主要的计算工具将是密度泛函理论的平面波赝势方法，但也将使用紧束缚线性标度方法。 “超软”赝势方法将被用来研究在TiO 2表面和Si：SiO 2界面的缺陷结构和电子态。 这项研究的部分目的是开发复杂而快速的方法，利用计算机计算材料的特性。 其主要应用是理解氧化物表面和界面处的缺陷结构。 一个重要的长期目标也是了解铁电性和表面结构之间的关系。 ***