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BaC: a thermodynamically stable layered superconductor
D. H. Wang; H. Y. Zhou; C. H. Hu; A. R. Oganov; Y. Zhong; G. H. Rao
2014
Source PublicationPhysical Chemistry Chemical Physics
ISSN1463-9076
Volume16Issue:38Pages:20780-20784
AbstractTo predict all stable compounds in the Ba-C system, we perform a comprehensive study using first-principles variable-composition evolutionary algorithm USPEX. We find that at 0 K the well-known compound BaC2 is metastable in the whole pressure range 0-40 GPa, while intercalated graphite phase BaC6 is stable at 0-19 GPa. A hitherto unknown layered orthorhombic Pbam phase of BaC has structure consisting of alternating layers of Ba atoms and layers of stoichiometry Ba2C3 containing linear C-3 groups and is predicted to be stable in the pressure range 3-32 GPa. From our electron-phonon coupling calculations, the newly found BaC compound is a phonon-mediated superconductor and has a critical superconductivity temperature T-c of 4.32 K at 5 GPa. This compound is dynamically stable at 0 GPa and therefore may be quenchable under normal conditions.
description.department[wang, dian-hui ; zhou, huai-ying] cent s univ, sch mat sci & engn, changsha 410083, hunan, peoples r china. [zhou, huai-ying ; hu, chao-hao ; zhong, yan ; rao, guang-hui] guilin univ elect technol, guangxi key lab informat mat, guilin 541004, peoples r china. [hu, chao-hao] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [oganov, artem r.] suny stony brook, dept geosci, stony brook, ny 11794 usa. [oganov, artem r.] suny stony brook, ctr mat design, inst adv computat sci, stony brook, ny 11794 usa. [oganov, artem r.] moscow inst phys & technol, dolgoprudnyi 141700, moscow region, russia. ; hu, ch (reprint author), guilin univ elect technol, guangxi key lab informat mat, guilin 541004, peoples r china. ; chaohao.hu@guet.edu.cn
KeywordCrystal-structure Prediction Intercalation Compounds Electronic-properties Graphite Pressure Barium Sodium Diamond
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/73403
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
D. H. Wang,H. Y. Zhou,C. H. Hu,et al. BaC: a thermodynamically stable layered superconductor[J]. Physical Chemistry Chemical Physics,2014,16(38):20780-20784.
APA D. H. Wang,H. Y. Zhou,C. H. Hu,A. R. Oganov,Y. Zhong,&G. H. Rao.(2014).BaC: a thermodynamically stable layered superconductor.Physical Chemistry Chemical Physics,16(38),20780-20784.
MLA D. H. Wang,et al."BaC: a thermodynamically stable layered superconductor".Physical Chemistry Chemical Physics 16.38(2014):20780-20784.
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