计算赋能,探索前沿:构建基于CASTEP/VESTA的固体物理探究式教学FROM TWISTRONICS TO THE CLASSROOM:A CASE-BASED APPROACH TO EXPLORATORY SOLID-STATE PHYSICS TEACHING USING CASTEP/VESTA
何俊荣,薛丽
摘要(Abstract):
为应对固体物理课程中抽象概念多、理论与前沿脱节的教学挑战,本文开展以“双层转角MoS_2能带结构研究”为核心的探究式教学案例。本案例将“转角电子学”前沿课题引入课堂,借助第一性原理计算软件CASTEP与晶体可视化软件VESTA,完成从莫尔超晶格结构构建、结构优化到电子能带计算分析的全流程研究。期望通过这种“科研驱动、计算赋能”的模式,促进学生对晶体对称性、能带理论等核心概念的学习,提升其计算模拟、数据分析与解决复杂问题的综合能力,实现知识传授、能力培养与前沿启蒙的有机结合,探索理工科基础课程教学改革的范式。
关键词(KeyWords): 固体物理;转角电子学;探究式学习;CASTEP;VESTA
基金项目(Foundation): 湖北科技学院教学研究项目(2024RZ006);; 湖北省自然科学基金-咸宁联合资助项目(2025AFD397,2025AFD409)
作者(Author): 何俊荣,薛丽
DOI: 10.27024/j.wlygc.2025.12.04.01
参考文献(References):
- [1] 陈明星,欧阳方平.科研反哺教学的固体物理课程教学改革与实践[J].物理与工程,2023,33(3):10-13,20.CHEN M X,OUYANG F P.Reform and exploration of integrating research into the teaching of solid state physics[J].Physics and Engineering,2023,33(3):10-13,20.(in Chinese)
- [2] 陈明星.双层转角石墨烯结构的构建方法浅析[J].大学物理,2021,40(8):8-10.CHEN M X.A brief analysis of the method for constructing the structures of twisted graphene bilayers[J].College Physics,2021,40(8):8-10.(in Chinese)
- [3] DING W J,LI X,ZHAO Z,et al.Half-metallic magnetism in 2D MX2 (M=V,Cr,Mn,and Fe;X=S,Se,and Te) intercalated with 1D MX chains[J].Journal of Applied Physics,2023,134:184302.
- [4] TAO T,LIANG D,XIONG Y,et al.Quantum spin Hall states in MX2 (M=Ru,Os;X=As,Sb) monolayers[J].Physical Chemistry Chemical Physics,2025,27:156-163.
- [5] LI M Y,SHI Y,CHENG C C,et al.Epitaxial growth of a monolayer WSe2-MoS2 lateral p-n junction with an atomically sharp interface[J].Science,2015,349:524.
- [6] TAKADA K,SAKURAI H,TAKAYAMA-MUROMACHI E,et al.Superconductivity in two-dimensional CoO2 layers[J].Nature,2003,422:53.
- [7] WANG Y,CHHOWALLA M.Making clean electrical contacts on 2D transition metal dichalcogenides[J].Nature Reviews Physics,2022,4:101-112.
- [8] SHAHBAZ I,TAHIR M,LI L,et al.Advancements in 2D transition metal dichalcogenides (TMDs) inks for printed optoelectronics:A comprehensive review[J].Materials Today,2024,77:142-184.
- [9] CAO Y,FATEMI V,FANG S,et al.Correlated insulator behaviour at half-filling in magic-angle graphene superlattices[J].Nature,2018,556:80.
- [10] CAO Y,FATEMI V,FANG S,et al.Unconventional superconductivity in magic-angle graphene superlattices[J].Nature,2018,556:43.
- [11] WANG L,SHIH E M,GHIOTTO A,et al.Correlated electronic phases in twisted bilayer transition metal dichalcogenides[J].Nature Materials,2020,19:861.
- [12] TANG Y,LI L,LI T,et al.Simulation of Hubbard model physics in WSe2/WS2 moiré superlattices[J].Nature,2020,579:353.
- [13] REGAN E C,WANG D,JIN C,et al.Mott and generalized Wigner crystal states in WSe2/WS2 moiré superlattices[J].Nature,2020,579:359.
- [14] WU F,LOVORN T,TUTUC E,et al.Hubbard model physics in transition metal dichalcogenide moiré bands[J].Physical Review Letters,2018,121:26402.
- [15] RAMOS-ALONSO A,REMEZ B,BENNETT D,et al.Flat and tunable moiré phonons in twisted transition-metal dichalcogenides[J].Physical Review Letters,2025,134:026501.
- [16] SEGALL M D,LINDAN P J,PROBERT M A,et al.First-principles simulation:ideas,illustrations and the CASTEP code[J].Journal of Physics:Condensed Matter,2002,14(11):2717.
- [17] MOMMA K,IZUMI F.VESTA:a three-dimensional visualization system for electronic and structural analysis[J].Journal of Applied Crystallography,2008,41:653-658.
- [18] KOHN W,SHAM L J.Self-consistent equations including exchange and correlation effects[J].Physical Review,1965,140 (4A):A1133.