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Title: Novel superconducting structures of BH 2 under high pressure

Abstract

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. BH 4 and BH 5 are predicted to be thermodynamically unstable. Two new BH 2 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-BH 2 phase has very small gaps, while the C2/ c-BH 2 phase at 200–400 GPa is metallic. In conclusion, the superconductivity of the C2/ c-BH 2 structure was also investigated, and electron–phonon coupling calculations revealed that the estimated T c values of C2/ c-BH 2 are about 28.18–37.31 K at 250 GPa.

Authors:
 [1]; ORCiD logo [2];  [1];  [1];  [1];  [3];  [3]
  1. Qingdao Univ., Qingdao (People's Republic of China)
  2. Qingdao Univ., Qingdao (People's Republic of China); Jilin Univ., Jilin (People's Republic of China)
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1506102
Report Number(s):
IS-J-9917
Journal ID: ISSN 1463-9076; PPCPFQ
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 21; Journal Issue: 10; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Yang, Wen -Hua, Lu, Wen -Cai, Li, Shan -Dong, Xue, Xu -Yan, Zang, Qing -Jun, Ho, K. M., and Wang, C. Z. Novel superconducting structures of BH2 under high pressure. United States: N. p., 2019. Web. doi:10.1039/C9CP00310J.
Yang, Wen -Hua, Lu, Wen -Cai, Li, Shan -Dong, Xue, Xu -Yan, Zang, Qing -Jun, Ho, K. M., & Wang, C. Z. Novel superconducting structures of BH2 under high pressure. United States. doi:10.1039/C9CP00310J.
Yang, Wen -Hua, Lu, Wen -Cai, Li, Shan -Dong, Xue, Xu -Yan, Zang, Qing -Jun, Ho, K. M., and Wang, C. Z. Wed . "Novel superconducting structures of BH2 under high pressure". United States. doi:10.1039/C9CP00310J.
@article{osti_1506102,
title = {Novel superconducting structures of BH2 under high pressure},
author = {Yang, Wen -Hua and Lu, Wen -Cai and Li, Shan -Dong and Xue, Xu -Yan and Zang, Qing -Jun and Ho, K. M. and Wang, C. Z.},
abstractNote = {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 Tc values of C2/c-BH2 are about 28.18–37.31 K at 250 GPa.},
doi = {10.1039/C9CP00310J},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 10,
volume = 21,
place = {United States},
year = {2019},
month = {2}
}

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Works referenced in this record:

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
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