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Article(id=1323703593542492752, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1323703581911692256, 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=1128787200000, receivedDateStr=2005-10-09, revisedDate=1134748800000, revisedDateStr=2005-12-17, acceptedDate=null, acceptedDateStr=null, onlineDate=1793525129924, onlineDateStr=2026-11-01, pubDate=1157385600000, pubDateStr=2006-09-05, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1793525129924, onlineIssueDateStr=2026-11-01, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1793525129924, creator=13701087609, updateTime=1793525129924, updator=13701087609, issue=Issue{id=1323703581911692256, tenantId=1146029695717560320, journalId=1255847867265597444, year='2006', volume='20', issue='3', pageStart='225', pageEnd='336', issueExtLink='null', onlineDate='null', pubDate='1157385600000', pubDateStr='2006-09-05', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1793525127151, creator='13701087609', updateTime=1793525127151, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext=null, issueFiles=null, downloadFileDto=null}, startPage=225, endPage=229, ext={EN=ArticleExt(id=1323703593714459217, articleId=1323703593542492752, tenantId=1146029695717560320, journalId=1255847867265597444, language=EN, title=First-Principles Study of the Isostructural Phase Transition of TiN under High Pressure, columnId=null, journalTitle=Chinese Journal of High Pressure Physics, columnName=null, runingTitle=null, highlight=null, articleAbstract=

The equation of state, electronic and phonon band structure of TiN under high pressures have been studied using the pseudopotential plane-wave method and linear response theory within the density functional theory. The band structure with increasing pressure indicates that there is no electronic topological transition (ETT) with pressure. There exists soft modes in the phonon spectra for TiN at ambient condition, but these soft modes don't decrease further with increasing pressure. From these results, we conclude that the experimentally observed isostructural phase transition for TiN at the pressure range of 0~12 GPa is not due to the ETT and the phonon softening.

, authors=Li-Xin CHE1, 2, Yan LI2, Tian CUI2, Miao ZHANG2, Ying-Li NIU2, Yan-Ming MA2, Guang-Tian ZOU2, authorsList=Li-Xin CHE, Yan LI, Tian CUI, Miao ZHANG, Ying-Li NIU, Yan-Ming MA, Guang-Tian ZOU, authorCompany=null, correspAuthors=Yan-Ming MA, 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=1323703595501232723, articleId=1323703593542492752, tenantId=1146029695717560320, journalId=1255847867265597444, language=CN, title=高压下TiN等结构相变的第一性原理研究, columnId=null, journalTitle=高压物理学报, columnName=, runingTitle=null, highlight=null, articleAbstract=

利用基于密度泛函理论的赝势平面波方法和线性响应理论，研究了TiN的物态方程、电子能带结构和声子色散曲线随压强的变化关系。结果表明：TiN的电子能带结构并未随着压强的增加而出现反常，没有出现电子的拓扑结构相变；零压下出现软化的声子模式并没有随着压强的增加而继续软化。因此可以认为在0~12 GPa压强范围内，TiN发生等结构相变的原因不是由于电子的拓扑形貌发生变化和声子软化引起的。

, authors=车立新1, 2, 李岩2, 崔田2, 张淼2, 牛英利2, 马琰铭2, 邹广田2, authorsList=车立新, 李岩, 崔田, 张淼, 牛英利, 马琰铭, 邹广田, authorCompany=null, correspAuthors=马琰铭, authorNote=

车立新（1963—），女，副教授，主要从事高压下凝聚态理论研究. E-mail：

, correspAuthorsNote=
马琰铭（1972—），男，教授，博士生导师，主要从事高压下凝聚态理论与第一性原理计算研究. E-mail：
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车立新（1963—），女，副教授，主要从事高压下凝聚态理论研究. E-mail：

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高压下TiN等结构相变的第一性原理研究
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车立新 1, 2 , 李岩 2 , 崔田 2 , 张淼 2 , 牛英利 2 , 马琰铭 2 , 邹广田 2
高压物理学报 | 2006,20(3): 225-229
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高压物理学报 | 2006 , 20 (3) : 225 -229
高压下TiN等结构相变的第一性原理研究
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车立新（1963—），女，副教授，主要从事高压下凝聚态理论研究. E-mail：

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车立新1, 2 , 李岩2, 崔田2, 张淼2, 牛英利2, 马琰铭2 , 邹广田2
作者信息
  • 1.白城师范学院物理系，吉林 白城　137000
  • 2.吉林大学超硬材料国家重点实验室，吉林 长春　130012
通讯作者:
马琰铭（1972—），男，教授，博士生导师，主要从事高压下凝聚态理论与第一性原理计算研究. E-mail：
作者简介:

车立新（1963—），女，副教授，主要从事高压下凝聚态理论研究. E-mail：

First-Principles Study of the Isostructural Phase Transition of TiN under High Pressure
Li-Xin CHE1, 2 , Yan LI2, Tian CUI2, Miao ZHANG2, Ying-Li NIU2, Yan-Ming MA2 , Guang-Tian ZOU2
Affiliations
  • 1.Physics Department of Baicheng Normal School, Baicheng 137000, China
  • 2.National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
出版时间: 2006-09-05
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利用基于密度泛函理论的赝势平面波方法和线性响应理论，研究了TiN的物态方程、电子能带结构和声子色散曲线随压强的变化关系。结果表明：TiN的电子能带结构并未随着压强的增加而出现反常，没有出现电子的拓扑结构相变；零压下出现软化的声子模式并没有随着压强的增加而继续软化。因此可以认为在0~12 GPa压强范围内，TiN发生等结构相变的原因不是由于电子的拓扑形貌发生变化和声子软化引起的。

等结构相变  /  电子能带  /  声子色散关系

The equation of state, electronic and phonon band structure of TiN under high pressures have been studied using the pseudopotential plane-wave method and linear response theory within the density functional theory. The band structure with increasing pressure indicates that there is no electronic topological transition (ETT) with pressure. There exists soft modes in the phonon spectra for TiN at ambient condition, but these soft modes don't decrease further with increasing pressure. From these results, we conclude that the experimentally observed isostructural phase transition for TiN at the pressure range of 0~12 GPa is not due to the ETT and the phonon softening.

isostructural phase transition  /  electronic bandstructure  /  phonon dispersion curve
车立新, 李岩, 崔田, 张淼, 牛英利, 马琰铭, 邹广田. 高压下TiN等结构相变的第一性原理研究. 高压物理学报, 2006 , 20 (3) : 225 -229 .
Li-Xin CHE, Yan LI, Tian CUI, Miao ZHANG, Ying-Li NIU, Yan-Ming MA, Guang-Tian ZOU. First-Principles Study of the Isostructural Phase Transition of TiN under High Pressure[J]. Chinese Journal of High Pressure Physics, 2006 , 20 (3) : 225 -229 .
基金
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  • 国家自然科学基金委员会主任基金(10444001)
  • 高等学校博士学科点专项科研基金
  • 教育部留学回国人员科研启动基金
  • 973项目资助(2005CB724400)
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2006年第20卷第3期
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  • 接收时间：2005-10-09
  • 首发时间：2026-11-01
  • 出版时间：2006-09-05
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出版历史
  • 收稿日期：2005-10-09
  • 修回日期：2005-12-17
基金
国家自然科学基金委员会主任基金(10444001)
高等学校博士学科点专项科研基金
教育部留学回国人员科研启动基金
973项目资助(2005CB724400)
作者信息
    1.白城师范学院物理系，吉林 白城　137000
    2.吉林大学超硬材料国家重点实验室，吉林 长春　130012

通讯作者:

马琰铭（1972—），男，教授，博士生导师，主要从事高压下凝聚态理论与第一性原理计算研究. E-mail：
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