Novel superconducting structures of BH2 under high pressure Yang, Wen-Hua Lu, Wen-Cai Li, Shan-Dong Xue, Xu-Yan Zang, Qing-Jun Ho, Kai-Ming Wang, Cai-Zhuang
dc.contributor.department Ames Laboratory
dc.contributor.department Physics and Astronomy 2019-09-22T04:23:32.000 2020-06-29T23:22:15Z 2020-06-29T23:22:15Z 2020-02-06 2019-02-06
dc.description.abstract <p>The crystal structures of boron hydrides in a pressure range of 50–400 GPa were studied using the genetic algorithm (GA) method combined with first-principles density functional theory calculations. BH4 and BH5 are predicted to be thermodynamically unstable. Two new BH2 structures with Cmcm and C2/c space group symmetries, respectively, were predicted, in which the B atoms tend to form two-dimensional sheets. The calculated band structures showed that in the pressure range of 50–150 GPa, the Cmcm-BH2 phase has very small gaps, while the C2/c-BH2 phase at 200–400 GPa is metallic. The superconductivity of the C2/c-BH2 structure was also investigated, and electron–phonon coupling calculations revealed that the estimated Tc values of C2/c-BH2 are about 28.18–37.31 K at 250 GPa.</p>
dc.identifier archive/
dc.identifier.articleid 1315
dc.identifier.contextkey 14806020
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/320
dc.language.iso en
dc.relation.ispartofseries IS-J 9917
dc.source.bitstream archive/|||Fri Jan 14 23:34:56 UTC 2022
dc.source.uri 10.1039/C9CP00310J
dc.subject.disciplines Condensed Matter Physics
dc.title Novel superconducting structures of BH2 under high pressure
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
relation.isOrgUnitOfPublication 4a05cd4d-8749-4cff-96b1-32eca381d930
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