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Article(id=1323704710703743464, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1323704676520177870, 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=1164729600000, receivedDateStr=2006-11-29, revisedDate=1168963200000, revisedDateStr=2007-01-17, acceptedDate=null, acceptedDateStr=null, onlineDate=1793525396276, onlineDateStr=2026-11-01, pubDate=1188921600000, pubDateStr=2007-09-05, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1793525396276, onlineIssueDateStr=2026-11-01, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1793525396275, creator=13701087609, updateTime=1793525396275, updator=13701087609, issue=Issue{id=1323704676520177870, tenantId=1146029695717560320, journalId=1255847867265597444, year='2007', volume='21', issue='3', pageStart='225', pageEnd='336', issueExtLink='null', onlineDate='null', pubDate='1188921600000', pubDateStr='2007-09-05', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1793525388126, creator='13701087609', updateTime=1793525388126, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext=null, issueFiles=null, downloadFileDto=null}, startPage=225, endPage=230, ext={EN=ArticleExt(id=1323704710896681449, articleId=1323704710703743464, tenantId=1146029695717560320, journalId=1255847867265597444, language=EN, title=Electronic Behaviors of the Rocksalt and Monoclinic AgCl under Pressure, columnId=null, journalTitle=Chinese Journal of High Pressure Physics, columnName=null, runingTitle=null, highlight=null, articleAbstract=

The structural behavior and the electronic properties of AgCl under pressure are extensively studied by using the pseudopotenial plane-wave method and generalized gradient approximation within density functional theory. The theoretical transition pressure corresponding to the phase transition from rocksalt to monoclinic structure is obtained from the enthalpy calculations. The location of the valence band maximum and the conduction band minimum in the entire Brillouin zone are predicted for both structures. The rocksalt and monoclinic phase of AgCl are both semiconductors with indirect gap and the variations of the band gaps with pressure indicate that they do not become metallization before structural instability. Furthermore, the bonding between Ag and Cl atoms becomes less ionic or more covalent under compression.

, authors=Zuo-Cheng WANG1, Li-Xin CHE1, Yan LI2, Tian CUI2, Miao ZHANG2, Ying-Li NIU2, Yan-Ming MA2, Guang-Tian ZOU2, authorsList=Zuo-Cheng WANG, 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=1323704711110590954, articleId=1323704710703743464, tenantId=1146029695717560320, journalId=1255847867265597444, language=CN, title=高压下岩盐矿和单斜结构AgCl的电子行为, columnId=0, 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，计算了AgCl在高压下的结构行为和电子性质，交换关联函数采用广义梯度近似（GGA）。通过比较焓随压力的变化关系，从理论上确定了AgCl从岩盐矿结构相变到单斜结构的转变压强。预测了这两种结构在布里渊区中的价带顶和导带底的位置，结果表明：盐岩矿和单斜结构的AgCl都是具有间接带隙的半导体。还计算了这两种结构的带隙和电子态密度随压强的变化情况，发现在这两种结构相变之前都不会发生金属化转变。电荷转移研究发现，随着压强的增加，Ag原子和Cl原子之间成键的共价性增强，离子性减弱。

, authors=王佐成1, 车立新1, 李岩2, 崔田2, 张淼2, 牛英利2, 马琰铭2, 邹广田2, authorsList=王佐成, 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=

王佐成（1962—），男，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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王佐成（1962—），男，副教授，主要从事高压下凝聚态理论研究. E-mail：

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王佐成（1962—），男，副教授，主要从事高压下凝聚态理论研究. E-mail：

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高压下岩盐矿和单斜结构AgCl的电子行为
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王佐成 1 , 车立新 1 , 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 | 2007,21(3): 225-230
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高压物理学报 | 2007 , 21 (3) : 225 -230
高压下岩盐矿和单斜结构AgCl的电子行为
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王佐成1 , 车立新1, 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:

王佐成（1962—），男，副教授，主要从事高压下凝聚态理论研究. E-mail：

Electronic Behaviors of the Rocksalt and Monoclinic AgCl under Pressure
Zuo-Cheng WANG1 , Li-Xin CHE1, 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: 2007-09-05
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利用基于密度泛函理论的赝势平面波方法，计算了AgCl在高压下的结构行为和电子性质，交换关联函数采用广义梯度近似（GGA）。通过比较焓随压力的变化关系，从理论上确定了AgCl从岩盐矿结构相变到单斜结构的转变压强。预测了这两种结构在布里渊区中的价带顶和导带底的位置，结果表明：盐岩矿和单斜结构的AgCl都是具有间接带隙的半导体。还计算了这两种结构的带隙和电子态密度随压强的变化情况，发现在这两种结构相变之前都不会发生金属化转变。电荷转移研究发现，随着压强的增加，Ag原子和Cl原子之间成键的共价性增强，离子性减弱。

密度泛函理论  /  能带结构  /  金属化

The structural behavior and the electronic properties of AgCl under pressure are extensively studied by using the pseudopotenial plane-wave method and generalized gradient approximation within density functional theory. The theoretical transition pressure corresponding to the phase transition from rocksalt to monoclinic structure is obtained from the enthalpy calculations. The location of the valence band maximum and the conduction band minimum in the entire Brillouin zone are predicted for both structures. The rocksalt and monoclinic phase of AgCl are both semiconductors with indirect gap and the variations of the band gaps with pressure indicate that they do not become metallization before structural instability. Furthermore, the bonding between Ag and Cl atoms becomes less ionic or more covalent under compression.

density functional theory  /  energy structure  /  metallization
王佐成, 车立新, 李岩, 崔田, 张淼, 牛英利, 马琰铭, 邹广田. 高压下岩盐矿和单斜结构AgCl的电子行为. 高压物理学报, 2007 , 21 (3) : 225 -230 .
Zuo-Cheng WANG, Li-Xin CHE, Yan LI, Tian CUI, Miao ZHANG, Ying-Li NIU, Yan-Ming MA, Guang-Tian ZOU. Electronic Behaviors of the Rocksalt and Monoclinic AgCl under Pressure[J]. Chinese Journal of High Pressure Physics, 2007 , 21 (3) : 225 -230 .
基金
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  • 国家自然科学基金委员会-中国工程物理研究院NSAF联合基金(10676011)
  • 高等学校博士学科点专项科研基金(20050183062)
  • 教育部留学回国人员科研启动基金资助项目
  • 973项目(2005CB724400)
  • 2005教育部新世纪人才支持计划
  • 2006年吉林省杰出青年科学支持计划
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参考文献 引证文献
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2007年第21卷第3期
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  • 接收时间：2006-11-29
  • 首发时间：2026-11-01
  • 出版时间：2007-09-05
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  • 收稿日期：2006-11-29
  • 修回日期：2007-01-17
基金
国家自然科学基金委员会-中国工程物理研究院NSAF联合基金(10676011)
高等学校博士学科点专项科研基金(20050183062)
教育部留学回国人员科研启动基金资助项目
973项目(2005CB724400)
2005教育部新世纪人才支持计划
2006年吉林省杰出青年科学支持计划
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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