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dc.contributor.authorZhang, Men
dc.contributor.authorGuo, Yen
dc.contributor.authorZhu, Len
dc.contributor.authorFeng, Xiaoleien
dc.contributor.authorRedfern, Simonen
dc.contributor.authorChen, Jen
dc.contributor.authorLiu, Hen
dc.contributor.authorTse, JSen
dc.date.accessioned2017-08-23T09:04:47Z
dc.date.available2017-08-23T09:04:47Z
dc.date.issued2017-07-03en
dc.identifier.issn0020-1669
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/266743
dc.description.abstractUsing 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.sponsorshipThis 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.languageengen
dc.language.isoenen
dc.publisherAmerican Chemical Society
dc.titleCrystal Structures of CaB3N3 at High Pressuresen
dc.typeArticle
prism.endingPage7453
prism.issueIdentifier13en
prism.publicationDate2017en
prism.publicationNameInorganic Chemistryen
prism.startingPage7449
prism.volume56en
dc.identifier.doi10.17863/CAM.12814
dcterms.dateAccepted2017-05-31en
rioxxterms.versionofrecord10.1021/acs.inorgchem.7b00904en
rioxxterms.versionAMen
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2017-07-03en
dc.contributor.orcidFeng, Xiaolei [0000-0003-4410-4576]
dc.contributor.orcidRedfern, Simon [0000-0001-9513-0147]
dc.identifier.eissn1520-510X
rioxxterms.typeJournal Article/Reviewen
cam.issuedOnline2017-06-09en
rioxxterms.freetoread.startdate2018-06-09


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