Atomistic Study of Layered Mesoscopic Systems of New Materials

新材料层状介观体系的原子研究

• 批准号: 9529376
• 负责人: Walter Lambrecht
• 金额: $ 24万
• 依托单位: Case Western Reserve University
• 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: 1996-03-01 至 1999-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9529376&HistoricalAwards=false
• 关键词: Atomistic; Study; Layered; Mesoscopic; Systems

9529376 Lambrecht Many of the condensed matter systems (and also devices made from materials) with applications in the mesoscopic region, have a layered geometry. This proposal consists of a plan to calculate the electronic structure of these systems using a sophisticated, efficient algorithm. The computational effort, based on a difference equation in the layer indices, within the framework of the density functional theory using muffin-tin orbitals, scales with the number of layers (as opposed to the number of atoms). Following calculation of the one electron Green function for a mesoscopic system with atomic level precision, one can derive the self-consistent charge density, total energy, optical excitation energies and transport properties. The calculations will be carried out for group-III nitrides, SiC polytypes and rare earth based semimetal/semiconductor layered structures. %%% The popular man-made materials, in a variety of applications such as solid state lasers and magnetic memory devices, have a layered look. There is need for a calculation of their electronic properties. The novel approach to be used is particularly efficient and allows an atomic level understanding of the complex processes underlying the optical and magnetic properties of these systems.

9529376 Lambrecht许多应用于介观区域的凝聚态系统（以及由材料制成的装置）具有分层的几何形状。 该提案包括一个计划，以计算这些系统的电子结构使用一个复杂的，有效的算法。 计算工作，基于层指数的差分方程，在密度泛函理论的框架内使用松饼-锡轨道，与层数（而不是原子数）成比例。 通过对介观体系单电子绿色函数的原子级精确计算，可以得到自洽的电荷密度、总能量、光激发能和输运性质。 计算将进行III族氮化物，SiC多型体和稀土基半金属/半导体层状结构。 在固态激光器和磁存储器等各种应用中，流行的人造材料具有分层外观。 需要计算它们的电子性质。 使用的新方法是特别有效的，并允许原子水平的理解这些系统的光学和磁性的复杂过程。