Novel superconducting structures of BH2 under high pressure

Yang, Wen -Hua; Lu, Wen -Cai; Li, Shan -Dong; Xue, Xu -Yan; Zang, Qing -Jun; Ho, K. M.; Wang, C. Z.

doi:10.1039/C9CP00310J

Title: Novel superconducting structures of BH₂ under high pressure

Journal Article · Wed Feb 06 00:00:00 EST 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C9CP00310J· OSTI ID:1506102

Yang, Wen -Hua ^[1];

^[2]; Li, Shan -Dong ^[1]; Xue, Xu -Yan ^[1]; Zang, Qing -Jun ^[1]; Ho, K. M. ^[3]; Wang, C. Z. ^[3]

Qingdao Univ., Qingdao (People's Republic of China)
Qingdao Univ., Qingdao (People's Republic of China); Jilin Univ., Jilin (People's Republic of China)
Ames Lab. and Iowa State Univ., Ames, IA (United States)

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. In conclusion, the superconductivity of the C2/c-BH₂ structure was also investigated, and electron–phonon coupling calculations revealed that the estimated T_c values of C2/c-BH₂ are about 28.18–37.31 K at 250 GPa.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1506102

Report Number(s):: IS-J-9917; PPCPFQ

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 21, Issue 10; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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