Bulk and Surface Structural Properties of Materials

将对材料的结构，特别是晶体表面的结构进行基础研究。主要的理论工具将是使用局域密度近似密度泛函理论的平面波赝势方法进行的现实原子尺度计算。最近一种新的赝势方法的成功发展使得这些方法可以有效地应用于含有第一排和过渡金属原子的体系。我们将进行“静态”总能量和结构精细化计算，以及有限温度从头算分子动力学计算。与过去一样，重点将放在晶体表面的结构上，特别是半导体表面。以前对表面应力的计算和对表面和表面缺陷的弹性性质的研究将被扩展，特别强调复杂的应力引起的表面结构和表面缺陷之间的弹性相互作用，如台阶。将对硅、钨、银和金的氧化物进行新的工作。这包括使用从头算分子动力学研究大块液体和固体结构，以及研究半导体、金属和金属氧化物表面的氧。

Fundamental research will be conducted on the structure of materials, especially structure at crystal surfaces. The primary theoretical tool will be realistic atomic-scale calculations carried out using a plane-wave pseudopotential approach to the local density approximation density-functional theory. The recent successful development of a new pseudopotential approach allows for the efficient application of these methods to systems containing first-row and transition-metal atoms. Both "static" total energy and structural refinement calculations, and finite temperature ab- initio molecular dynamics calculations, will be done. As in the past, a primary emphasis will be on structure at crystal surfaces, especially semiconductor surfaces. Previous calculations of surface stress and studies of elastic properties at surfaces and surface defects will be extended, with special emphasis on complex stress-induced surface structure and on elastic interactions between surface defects such as steps. New work will be done on oxides of silicon, tungsten, silver and gold. This involves study of bulk liquid and solid structure using ab-initio molecular dynamics, as well as study of oxygen at semiconductor, metal and metal-oxide surfaces.