dc.contributor.author Zhang, M en dc.contributor.author Guo, Y en dc.contributor.author Zhu, L en dc.contributor.author Feng, Xiaolei en dc.contributor.author Redfern, Simon en dc.contributor.author Chen, J en dc.contributor.author Liu, H en dc.contributor.author Tse, JS en dc.date.accessioned 2017-08-23T09:04:47Z dc.date.available 2017-08-23T09:04:47Z dc.date.issued 2017-07-03 en dc.identifier.issn 0020-1669 dc.identifier.uri https://www.repository.cam.ac.uk/handle/1810/266743 dc.description.abstract Using global structure searches, we have explored the structural stability of CaB$_3$N$_3$, a compound analogous to CaC$_6$, under pressure. There are two high-pressure phases with space groups $\textit{R3c}$ and $\textit{Amm2}$ that were found to be stable between 29 and 42 GPa, and above 42 GPa, respectively. The two phases show different structural frameworks, analogous to graphitic CaC$_6$. Phonon calculations confirm that both structures are also dynamically stable at high pressures. The electronic structure calculations show that the $\textit{R3c}$ phase is a semiconductor with a band gap of 2.21 eV and that the $\textit{Amm2}$ phase is a semimetal. These findings help advance our understanding of the Ca-B-N ternary system. dc.description.sponsorship This research was supported by the Natural Science Foundation of China under No. 11504007, 11404035, and the Scientific and Technological Research Project of the ‘‘13th Five-Year Plan’’ of Jilin Provincial Education Department under Grant No. 201648 and 201649. Work at Carnegie was supported by EFree, an Energy Frontier Research Center funded by the DOE, Office of Science, Basic Energy Sciences under Award No. DE-SC-0001057. The infrastructure and facilities used at Carnegie were supported by NNSA Grant No. DE-NA-0002006, CDAC. JST thanks the National Natural Science Foundation of China under Grant No. 11474126. dc.language eng en dc.language.iso en en dc.publisher American Chemical Society dc.title Crystal Structures of CaB3N3 at High Pressures en dc.type Article prism.endingPage 7453 prism.issueIdentifier 13 en prism.publicationDate 2017 en prism.publicationName Inorganic Chemistry en prism.startingPage 7449 prism.volume 56 en dc.identifier.doi 10.17863/CAM.12814 dcterms.dateAccepted 2017-05-31 en rioxxterms.versionofrecord 10.1021/acs.inorgchem.7b00904 en rioxxterms.version AM en rioxxterms.licenseref.uri http://www.rioxx.net/licenses/all-rights-reserved en rioxxterms.licenseref.startdate 2017-07-03 en dc.contributor.orcid Feng, Xiaolei [0000-0003-4410-4576] dc.contributor.orcid Redfern, Simon [0000-0001-9513-0147] dc.identifier.eissn 1520-510X rioxxterms.type Journal Article/Review en cam.issuedOnline 2017-06-09 en rioxxterms.freetoread.startdate 2018-06-09
﻿