This article explores the use of first-principles calculations in university physics simulation experiments. That is a typical material in conductor and semiconductor as well as insulator materials is selected to analyze its optimal structure at zero temperature and zero pressure. Then, through the analysis of band structure, the microscopic cause of electrical conductivity is found. In this paper, the introduction of computational physics into college physics simulation experiments can not only guide students to explore the microscopic structure of matter, but also broaden their views through the understanding of high and new technologies, and serve for the cultivation of innovative talents.