Atomistic Study of Layered Mesoscopic Systems of New Materials

许多应用于介观领域的凝聚态系统（以及由材料制成的器件）都具有层状几何结构。本提案包括一个计划，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，在使用松饼轨道的密度泛函理论框架内，与层数（而不是原子数）成比例。通过计算具有原子级精度的介观系统的单电子格林函数，可以推导出自一致的电荷密度、总能量、光激发能和输运性质。计算将用于iii族氮化物，SiC多型和稀土基半金属/半导体层状结构。流行的人造材料，在各种应用中，如固态激光器和磁存储器件，具有分层的外观。有必要计算它们的电子性质。所使用的新方法特别有效，并且可以在原子水平上理解这些系统的光学和磁性的复杂过程。

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.