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dc.contributor.authorHe, Chaoyu
dc.contributor.authorShi, Xizhi
dc.contributor.authorClark, SJ
dc.contributor.authorLi, Jin
dc.contributor.authorPickard, Christopher
dc.contributor.authorOuyang, Tao
dc.contributor.authorZhang, Chunxiao
dc.contributor.authorTang, Chao
dc.contributor.authorZhong, Jianxin
dc.date.accessioned2018-12-07T00:30:14Z
dc.date.available2018-12-07T00:30:14Z
dc.date.issued2018-10-26
dc.identifier.issn0031-9007
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/286368
dc.description.abstractThe energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes, and graphene. Searching for structures, especially those with large unit cells, in this landscape is challenging. Here we use a combined stochastic search strategy employing two algorithms (ab initio random structure search and random sampling strategy combined with space group and graph theory) to apply connectivity constraints to unit cells containing up to 100 carbon atoms. We uncover three low energy carbon polymorphs (Pbam-32, P6/mmm, and I4[over ¯]3d) with new topologies, containing 32, 36, and 94 atoms in their primitive cells, respectively. Their energies relative to diamond are 96, 131, and 112  meV/atom, respectively, which suggests potential metastability. These three carbon allotropes are mechanically and dynamically stable, insulating carbon crystals with superhard mechanical properties. The I4[over ¯]3d structure possesses a direct band gap of 7.25 eV, which is the widest gap in the carbon allotrope family. Silicon, germanium, and tin versions of Pbam-32, P6/mmm, and I4[over ¯]3d also show energetic, dynamical, and mechanical stability. The computed electronic properties show that they are potential materials for semiconductor and photovoltaic applications.
dc.description.sponsorshipis supported by the National Natural Science Foundation of China (Grant No. 11704319), the National Basic Research Program of China (2015CB921103), the Natural Science Foundation of Hunan Province, China (Grant No. 2016JJ3118) and the Program for Changjiang Scholars and Innovative Research Team in University (IRT13093). CJP is supported by the Royal Society through a Royal Society Wolfson Research Merit award and the EPSRC through grants EP/P022596/1 and EP/J010863/2. Electro
dc.format.mediumPrint
dc.languageeng
dc.publisherAmerican Physical Society (APS)
dc.titleComplex Low Energy Tetrahedral Polymorphs of Group IV Elements from First Principles.
dc.typeArticle
prism.issueIdentifier17
prism.publicationDate2018
prism.publicationNamePhys Rev Lett
prism.startingPage175701
prism.volume121
dc.identifier.doi10.17863/CAM.33682
dcterms.dateAccepted2018-10-09
rioxxterms.versionofrecord10.1103/PhysRevLett.121.175701
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2018-10
dc.contributor.orcidPickard, Christopher [0000-0002-9684-5432]
dc.identifier.eissn1079-7114
rioxxterms.typeJournal Article/Review
pubs.funder-project-idRoyal Society (WM150023)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/J010863/2)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/P022596/1)
cam.issuedOnline2018-10-26


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