{"title":"Theory study of structural properties of copper halides","authors":"H. Rekab-Djabri, S. Fasla","doi":"10.1109/NAWDMPV.2014.6997601","DOIUrl":null,"url":null,"abstract":"We have applied a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) to study the structural properties of copper halides CuX (X=Cl, Br, I) under high pressure using the generalized gradient approximation (GGA) for the exchange and correlation potential by Perdew et al. Results are given for lattice parameters, bulk modulus and its first derivatives in the wurtzite( B4), zinc-blende (B3), CsCl (B2), rock-salt (B1), and PbO (B10) structures. The results of these calculations are compared with the available theoretical and experimental data.","PeriodicalId":149945,"journal":{"name":"2014 North African Workshop on Dielectic Materials for Photovoltaic Systems (NAWDMPV)","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2014-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"2014 North African Workshop on Dielectic Materials for Photovoltaic Systems (NAWDMPV)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/NAWDMPV.2014.6997601","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
We have applied a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) to study the structural properties of copper halides CuX (X=Cl, Br, I) under high pressure using the generalized gradient approximation (GGA) for the exchange and correlation potential by Perdew et al. Results are given for lattice parameters, bulk modulus and its first derivatives in the wurtzite( B4), zinc-blende (B3), CsCl (B2), rock-salt (B1), and PbO (B10) structures. The results of these calculations are compared with the available theoretical and experimental data.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
