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 许多在介观区域应用的凝聚态物质系统（以及由材料制成的装置）都具有分层的几何形状。 该提案包括使用复杂、高效的算法计算这些系统的电子结构的计划。 计算工作基于层指数中的差分方程，在使用松饼锡轨道的密度泛函理论框架内，随层数（而不是原子数）缩放。 通过以原子级精度计算介观系统的单电子格林函数，可以推导出自洽电荷密度、总能量、光激发能和输运性质。 计算将针对 III 族氮化物、SiC 多型体和稀土基半金属/半导体层状结构进行。 %%% 流行的人造材料在固态激光器和磁存储设备等各种应用中具有分层外观。 需要计算它们的电子特性。 所使用的新颖方法特别有效，并且可以在原子水平上理解这些系统的光学和磁性特性背后的复杂过程。