(1. 河南科技大学 材料科学与工程学院,洛阳 471003;2. 西北大学 物理学系,西安 710069)
摘 要:
关键字: 电子理论;密度泛函理论;余氏理论;程氏理论;材料科学
(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