第一性原理计算在固体物理中应用

摘要

拓扑绝缘体，由于其奇异的受时间反演对称性保护的金属表面态，是当前研究的一个热点。本文利用第一性原理计算了拓扑绝缘体的电子结构，考虑了范德瓦尔斯力对拓扑绝缘体带隙的影响，并探讨如何在教学中培养本科生的科研创新能力。%Due to the exceptional properties derived from its non-trivial band topology protected by time-reversal symmetry, topological insulator has become the focus of the current research. Based on first principle calculations, we calculated the energy band of topological insulator with van der Waals force being taken into account. Moreover, we discussed how to develop students' creativity in doing researches in the teaching process.