复杂与关联电子系统的第一性原理研究

The complex and complicated systems concern the essential physical properties of solids consisted of localized d and f electrons and this field has attracted much attention recently. In this research we have used first-principles method to investigate the electronic structure, optical onductivity, and correlated physical properties for several newly synthesized strongly correlated solids. Meanwhile, we also make the comparision between our alculated results and available experimental data. Through this research project, a new calculated method including source code based on full-potential LMTO have been developed and implemented to calculate the electronic band structures for strongly correated compounds. We also extended this method to the study of magnetism of rare earth and their alloys and.exploreing of practical magnetic materials.

本研究课题采用以密度泛函理论(density functional theory)和局域密度近似(local density approximation)为基础的固体电子结构计算方法，对包含有局域的d电子和f电子的复杂关联系统进行能带结构、磁性、结合能及其它相关物理性质的理论研究，并与相关的实验结果进行比较性研究。复杂关联系统电子结构的研究是近年来凝聚态物理学中的重要前沿领域，对于它的深入研究具有