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Application of Density Functional Theory Calculations in Fluorescent Material Research
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Jinbao GAO1, Han ZHOU2, Nan MU3, Yukun LIU3, Cian XIE3, Chenguang YANG3, Lefu MEI3
Journal of the Chinese Ceramic Society | 2023, 51(6) : 1640 - 1648
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Journal of the Chinese Ceramic Society | 2023, 51(6): 1640-1648
• Review •
Application of Density Functional Theory Calculations in Fluorescent Material Research
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Jinbao GAO1, Han ZHOU2, Nan MU3, Yukun LIU3, Cian XIE3, Chenguang YANG3, Lefu MEI3
Affiliations
  • 1.Hebei Vocational University of Industry and Technology, HeBei, 16024, HeBei, China
  • 2.Technical University of Denmark, Copenhagen 1599, Denmark
  • 3.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

    • GAO Jinbao (1979-), male, Master, Lecturer. E-mail:

About Author:

GAO Jinbao (1979-), male, Master, Lecturer. E-mail:

Published: 2023-06-20 doi: 10.14062/j.issn.0454-5648.20230073
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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.

density functional theory  /  fluorescent materials  /  high throughput calculations
高金宝, Han ZHOU, 慕楠, 刘宇坤, 谢赐桉, 杨晨光, 梅乐夫. 密度泛函理论计算在荧光材料研究中的应用. 硅酸盐学报, 2023 , 51 (6) : 1640 -1648 . DOI: 10.14062/j.issn.0454-5648.20230073
Jinbao GAO, Han ZHOU, Nan MU, Yukun LIU, Cian XIE, Chenguang YANG, Lefu MEI. Application of Density Functional Theory Calculations in Fluorescent Material Research[J]. Journal of the Chinese Ceramic Society, 2023 , 51 (6) : 1640 -1648 . DOI: 10.14062/j.issn.0454-5648.20230073
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Year 2023 volume 51 Issue 6
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Article Info
doi: 10.14062/j.issn.0454-5648.20230073
  • Receive Date：2023-02-16
  • Online Date：2026-10-20
  • Published：2023-06-20
Article Data
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History
  • Received：2023-02-16
  • Revised：2023-03-02
Funding
Affiliations
    1.Hebei Vocational University of Industry and Technology, HeBei, 16024, HeBei, China
    2.Technical University of Denmark, Copenhagen 1599, Denmark
    3.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

Corresponding:

MEI Lefu (1978-), male, Ph.D., Professor. E-mail:
MU nan (1996-), female, Master, Lecturer.
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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