Article(id=1323357695885058579, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1323357667753861483, articleNumber=null, orderNo=null, doi=null, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1013011200000, receivedDateStr=2002-02-07, revisedDate=1024329600000, revisedDateStr=2002-06-18, acceptedDate=null, acceptedDateStr=null, onlineDate=1793442661495, onlineDateStr=2026-10-31, pubDate=1046793600000, pubDateStr=2003-03-05, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1793442661495, onlineIssueDateStr=2026-10-31, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1793442661495, creator=13701087609, updateTime=1793442661495, updator=13701087609, issue=Issue{id=1323357667753861483, tenantId=1146029695717560320, journalId=1255847867265597444, year='2003', volume='17', issue='1', pageStart='1', pageEnd='80', issueExtLink='null', onlineDate='null', pubDate='1046793600000', pubDateStr='2003-03-05', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1793442654789, creator='13701087609', updateTime=1793442836851, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1323358431486292672, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1323357667753861483, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1323358431486292673, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1323357667753861483, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=65, endPage=68, ext={EN=ArticleExt(id=1323357696228991508, articleId=1323357695885058579, tenantId=1146029695717560320, journalId=1255847867265597444, language=EN, title=Study on Electronic Structure of ZnS:Mn²⁺, columnId=1322942130796245184, journalTitle=Chinese Journal of High Pressure Physics, columnName=Research Note, runingTitle=null, highlight=null, articleAbstract=

The electronic structures of Mn²⁺ luminescence centers in Mn-doped ZnS are studied by using first-principles linear muffin-tin-orbital method combining atomic sphere approximation. The calculated results for ZnS:Mn²⁺ show that the property of impurity energy level for single bug satisfies the theory of crystal potential field, and the influence of impurity energy level caused by concentration of impurity is not evident, which is consistents with the experiment results.

, authors=Han-Xin SHEN¹, Yao-Wen SHEN², authorsList=Han-Xin SHEN, Yao-Wen SHEN, authorCompany=null, correspAuthors=null, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1323357696560341525, articleId=1323357695885058579, tenantId=1146029695717560320, journalId=1255847867265597444, language=CN, title=ZnS掺Mn的电子结构研究, columnId=1322942131614134466, journalTitle=高压物理学报, columnName=研究简报, runingTitle=null, highlight=null, articleAbstract=

用自旋极化的LSD-LMTO（Local-Spin-Density Linear Muffin-Tin-Orbital Method）方法，对ZnS掺入Mn发光中心的电子结构进行了大型超原胞模拟计算。在自洽收敛的条件下，先对纯ZnS调节计算参数（原子球、空球占空比），使计算的带隙E_g=3.23 eV；然后用原子球替代方式自洽计算杂质密度在E_g中的相对位置，模拟计算了在六角结构ZnS中掺入不同浓度的Mn杂质后有关的杂质能级在E_g中的相对位置。计算结果表明：（1）单个缺陷的杂质能级性质与配位场理论结果相符合，直接用杂质态密度来表示；（2）掺入杂质的浓度对杂质能级位置的影响不大，这与实验结果相一致。

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沈汉鑫（1966—），男，副教授.

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沈汉鑫（1966—），男，副教授.

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