Article(id=1324025103750669183, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1324025103306072959, 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=1245686400000, receivedDateStr=2009-06-23, revisedDate=1251820800000, revisedDateStr=2009-09-02, acceptedDate=null, acceptedDateStr=null, onlineDate=1793601783931, onlineDateStr=2026-11-02, pubDate=1281801600000, pubDateStr=2010-08-15, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1793601783931, onlineIssueDateStr=2026-11-02, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1793601783931, creator=13701087609, updateTime=1793601783931, updator=13701087609, issue=Issue{id=1324025103306072959, tenantId=1146029695717560320, journalId=1255847867265597444, year='2010', volume='24', issue='4', pageStart='241', pageEnd='320', issueExtLink='null', onlineDate='null', pubDate='1281801600000', pubDateStr='2010-08-15', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1793601783825, creator='13701087609', updateTime=1793602712251, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1324028997528584361, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1324025103306072959, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1324028997528584362, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1324025103306072959, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=260, endPage=266, ext={EN=ArticleExt(id=1324025103968772992, articleId=1324025103750669183, tenantId=1146029695717560320, journalId=1255847867265597444, language=EN, title=First Principles Calculation of SiO₂ at High Pressures, columnId=null, journalTitle=Chinese Journal of High Pressure Physics, columnName=null, runingTitle=null, highlight=null, articleAbstract=

Total energy of SiO₂ as a function of unit cell volume has been calculated for α-quartz, rutile and CaCl₂ structures using the density function theory (DFT) and Hartree-Fork (HF) method. According to the Murnaghan's equation of state, the bulk modulus B₀ and B′=dB/dp for these three structures have been obtained. The calculated results are all in good agreement with experimental and other theoretical data available in the literature, which indicate that SiO₂ will transform from α-quartz structure to CaCl₂ structure as pressure increasing, and there is no phase transition between rutile structure and CaCl₂ structure, namely they can coexist. By analyzing the changes of the lattice parameters, the electronic density of states, and the band gap under pressure, it is found that in α-quartz SiO₂ the energy band width and charge transfer increase with increasing pressure. Moreover, the Si—O bond length is shortened and the electric charges are redistributed.

, authors=Jun-Hua HAO, Zhi-Qiang WU, Zheng WANG, Qing-Hua JIN, Bao-Hui LI, Da-Tong DING, authorsList=Jun-Hua HAO, Zhi-Qiang WU, Zheng WANG, Qing-Hua JIN, Bao-Hui LI, Da-Tong DING, 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=1324025104325288833, articleId=1324025103750669183, tenantId=1146029695717560320, journalId=1255847867265597444, language=CN, title=高压下SiO₂的第一性原理计算, columnId=0, journalTitle=高压物理学报, columnName=, runingTitle=null, highlight=null, articleAbstract=

基于密度泛函理论（DFT）的第一性原理，采用Hartree-Fork（HF）方法，分别计算了SiO₂的α-石英结构、金红石结构以及氯化钙结构的总能量随体积的变化关系。利用Murnaghan状态方程，通过能量和体积拟合，得到了3种结构的体变模量及其对压强的一阶导数。计算结果表明，随着压强的增加，SiO₂会从α-石英结构转变为金红石结构，与实验结果和其它理论结果一致；金红石结构与氯化钙结构之间不存在相变，可以共存。此外，对具有α-石英结构的SiO₂的晶格常数、电子态密度和带隙随压强的变化关系进行了计算和分析，结果表明：加压作用下，能带向高能方向移动，Si—O键缩短，电子数转移增加，带隙展宽，电荷发生重新分布。

, authors=郝军华, 吴志强, 王铮, 金庆华, 李宝会, 丁大同, authorsList=郝军华, 吴志强, 王铮, 金庆华, 李宝会, 丁大同, authorCompany=null, correspAuthors=null, authorNote=, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=e3gclbCR0GSN6ktI6wTtZA==, magXml=Fws/iQeusQ2S9XOE6uth8g==, pdfUrl=null, pdf=js1XSaAcKpOWyABHk2NnKQ==, pdfFileSize=526137, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=yrmCCJhphdS3s9MzN+H8jQ==, mapNumber=null, fund=null)}, authors=[Author(id=1324025106032370566, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1324025103750669183, orderNo=0, firstName=null, middleName=null, lastName=null, nameCn=null, orcid=null, stid=null, country=null, authorPic=null, dead=0, email=nkhjh@mail.nankai.edu.cn, emailSecond=null, emailThird=null, correspondingAuthor=0, authorType=1, ext={EN=AuthorExt(id=1324025106116256648, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1324025103750669183, authorId=1324025106032370566, language=EN, stringName=Jun-Hua HAO, firstName=Jun-Hua, middleName=null, lastName=HAO, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=null, address=Institute of Physics, Nankai University, Tianjin 300071, China, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null), CN=AuthorExt(id=1324025106208531337, tenantId=1146029695717560320, journalId=1255847867265597444, articleId=1324025103750669183, authorId=1324025106032370566, language=CN, stringName=郝军华, firstName=null, middleName=null, lastName=null, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=null, address=南开大学物理科学学院，天津　300071, bio={"content":"

郝军华（1983—），男，硕士研究生，主要从事材料的第一性原理计算研究. E-mail：nkhjh@mail.nankai.edu.cn

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郝军华（1983—），男，硕士研究生，主要从事材料的第一性原理计算研究. E-mail：nkhjh@mail.nankai.edu.cn

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