(1. 河南科技大學 材料科學與工程學院，洛陽 471003；2. 西北大學 物理學系，西安 710069)
摘 要:
關鍵字: 電子理論；密度泛函理論；余氏理論；程氏理論；材料科學
（1. School of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471003, China;2. Department of Physics, Northwest University, Xi’an 710069, China）
Abstract:Density functional theory (DFT), YU Rui-huang theory (Empirical Electron Theory of Solids and Molecules, EET) and CHENG Kai-jia theory (Modified Thomas-Fermi-Dirac electron theory, TFDC) were briefly introduced. The application of DFT in the area of functional materials, structural materials, surface science and so on, the application of EET in the area of metal alloys and ceramics and the application of TFDC in the area of dislocation stability, internal stresses inside thin films and nanomaterials were emphasized. The correlations among the three kinds of electron theories and their respective characteristics of application were described. Moreover, the conclusion with personal views towards future applications of them were put forward and their organic integration was proposed as an effective way to the development of electron theories.
Key words: electron theory; density functional theory; YU Rui-huang theory; CHENG Kai-jia theory; materials science
