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Article(id=1319222758228210541, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319222716851405704, articleNumber=null, orderNo=null, doi=10.14062/j.issn.0454-5648.20230073, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1676476800000, receivedDateStr=2023-02-16, revisedDate=1677686400000, revisedDateStr=2023-03-02, acceptedDate=null, acceptedDateStr=null, onlineDate=1792456815535, onlineDateStr=2026-10-20, pubDate=1687190400000, pubDateStr=2023-06-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1792456815535, onlineIssueDateStr=2026-10-20, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1792456815535, creator=13701087609, updateTime=1792456815535, updator=13701087609, issue=Issue{id=1319222716851405704, tenantId=1146029695717560320, journalId=1263187385517883426, year='2023', volume='51', issue='6', pageStart='1373', pageEnd='1648', issueExtLink='null', onlineDate='null', pubDate='1687190400000', pubDateStr='2023-06-20', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=0, createTime=1792456805669, creator='13701087609', updateTime=1792456995739, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1319223514108903801, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319222716851405704, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1319223514108903802, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319222716851405704, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=1640, endPage=1648, ext={EN=ArticleExt(id=1319222758446314350, articleId=1319222758228210541, tenantId=1146029695717560320, journalId=1263187385517883426, language=EN, title=Application of Density Functional Theory Calculations in Fluorescent Material Research, columnId=1263922772401635899, journalTitle=Journal of the Chinese Ceramic Society, columnName=Review, runingTitle=null, highlight=null, articleAbstract=

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.

, authors=Jinbao GAO1, Han ZHOU2, Nan MU3, Yukun LIU3, Cian XIE3, Chenguang YANG3, Lefu MEI3, authorsList=Jinbao GAO, Han ZHOU, Nan MU, Yukun LIU, Cian XIE, Chenguang YANG, Lefu MEI, authorCompany=null, correspAuthors=Nan MU, Lefu MEI, authorNote=

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

, correspAuthorsNote=
MEI Lefu (1978-), male, Ph.D., Professor. E-mail:
MU nan (1996-), female, Master, Lecturer.
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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。

, authors=高金宝1, Han ZHOU2, 慕楠3, 刘宇坤3, 谢赐桉3, 杨晨光3, 梅乐夫3, authorsList=高金宝, Han ZHOU, 慕楠, 刘宇坤, 谢赐桉, 杨晨光, 梅乐夫, authorCompany=null, correspAuthors=慕楠, 梅乐夫, authorNote=

高金宝（1979—），男，硕士，讲师。

, correspAuthorsNote=
梅乐夫（1978—），男，博士，教授。
慕楠（1996—），女，硕士，讲师。
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GAO Jinbao (1979-), male, Master, Lecturer. E-mail:

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高金宝（1979—），男，硕士，讲师。

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密度泛函理论计算在荧光材料研究中的应用
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高金宝 1 , Han ZHOU 2 , 慕楠 3 , 刘宇坤 3 , 谢赐桉 3 , 杨晨光 3 , 梅乐夫 3
硅酸盐学报 | 综合评述 2023,51(6): 1640-1648
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硅酸盐学报 |综合评述 2023 , 51 (6) : 1640 -1648
密度泛函理论计算在荧光材料研究中的应用
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高金宝1 , Han ZHOU2, 慕楠3 , 刘宇坤3, 谢赐桉3, 杨晨光3, 梅乐夫3
作者信息
  • 1．河北工业职业技术大学，石家庄 16204，中国
  • 2．Technical University of Denmark, Copenhagen 1599, Denmark
  • 3．中国地质大学（北京）材料科学与工程学院，矿物材料国家专业实验室，非金属矿物与固废资源材料化利用北京市重点实验室，地质碳储与资源低碳利用教育部工程研究中心，北京 100083，中国
通讯作者:
梅乐夫（1978—），男，博士，教授。
慕楠（1996—），女，硕士，讲师。
作者简介:

高金宝（1979—），男，硕士，讲师。

Application of Density Functional Theory Calculations in Fluorescent Material Research
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
    • Corresponding Author:
    MEI Lefu (1978-), male, Ph.D., Professor. E-mail:
    MU nan (1996-), female, Master, Lecturer.

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

出版时间: 2023-06-20 doi: 10.14062/j.issn.0454-5648.20230073
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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。

密度泛函理论  /  荧光材料  /  高通量计算

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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  • 国家自然科学基金(52274273)
  • 国家自然科学基金(52104272)
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doi: 10.14062/j.issn.0454-5648.20230073
  • 接收时间：2023-02-16
  • 首发时间：2026-10-20
  • 出版时间：2023-06-20
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  • 收稿日期：2023-02-16
  • 修回日期：2023-03-02
基金
国家自然科学基金(52274273)
国家自然科学基金(52104272)
作者信息
    1．河北工业职业技术大学，石家庄 16204，中国
    2．Technical University of Denmark, Copenhagen 1599, Denmark
    3．中国地质大学（北京）材料科学与工程学院，矿物材料国家专业实验室，非金属矿物与固废资源材料化利用北京市重点实验室，地质碳储与资源低碳利用教育部工程研究中心，北京 100083，中国

通讯作者:

梅乐夫（1978—），男，博士，教授。
慕楠（1996—），女，硕士，讲师。
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2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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