Energy and Electronic and Magnetic Structure of Dimers, Transition Metal Films, and Semiconductor Alloys and Superlattices

本项目将继续研究密度泛函理论在局部密度近似之外的交换和关联。计算了几种四维过渡金属二聚体及其离子的离解能、键长和振动频率。此外，将计算独立Mo和Pd薄膜的电子和磁性结构（如果有的话）作为晶格常数的函数。如果在适当的晶格常数下找到铁磁性基态，将对表面和外延覆盖层进行计算，以确定是否存在4d铁磁性。

This project will continue the studies of density functional theory for exchange and correlation beyond the local density approximation. Calculations of the dissociation energy, bond length, and vibrational frequency of several 4d transition metal dimers and their ions will be made. Additionally, calculations will be made of the electronic and magnetic (if any) structures of free standing Mo and Pd films as a function of lattice constant. If ferromagnetic ground states are found at appropriate lattice constants, calculations will be performed for surfaces and epitaxial overlayers to see if 4d ferromagnetism exists.