摘要
密度泛函理论是一种基于量子力学原理的电子结构计算方法,已经成为材料科学和化学领域中重要的计算工具之一。在荧光材料研究中,密度泛函理论计算可以确定晶体结构,计算材料的的能带结构、态密度等信息来帮助研究人员理解荧光材料的本质和特性,为材料的设计和优化提供依据,同时基于密度泛函理论计算的高通量计算可以快速评估大量材料的性质,加快新材料的开发过程,降低研究成本。本文介绍了密度泛函理论计算在荧光材料研究中的应用,并探讨了其未来发展前景。
Density functional theory(DFT)is a quantum mechanical method for electronic structure calculations,which becomes an effectivecomputational tool in materials science and chemistry.In the study of fluorescent materials,DFT calculations can be used to determine the crystal structure,calculate the materials band structure,and density of states information to clarify the nature and characteristics of fluorescent materials,thus providing a basis for material design and optimization.In addition,high-throughput computations based on DFT calculations can rapidly evaluate the properties of numerous materials,accelerate the development process of new materials,and reduce research costs.This review introducedthe application of DFT calculations in the study of fluorescent materials and discussed the future development prospects.
作者
高金宝
ZHOU Han
慕楠
刘宇坤
谢赐桉
杨晨光
梅乐夫
GAO Jinbao;ZHOU Han;MU Nan;LIU Yukun;XIE Cian;YANG Chenguang;MEI Lefu(Hebei Vocational University of Industry and Technology,HeBei,16024,HeBei,China;Technical University of Denmark,Denmark,Copenhagen 1599,Denmark;Engineering Research Center of Ministry of Education for Geological Carbon Storage and Low Carbon Utilization of Resources,Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes,National Laboratory of Mineral Materials,School of Materials Science and Technology,China University of Geosciences(Beijing),Beijing,100083,China)
出处
《硅酸盐学报》
EI
CAS
CSCD
北大核心
2023年第6期1640-1648,共9页
Journal of The Chinese Ceramic Society
基金
国家自然科学基金(52274273)
国家自然科学基金(52104272)
关键词
密度泛函理论
荧光材料
高通量计算
density functional theory
fluorescent materials
high throughput calculations
