Novel superconducting structures of BH2 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. 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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Ames Lab., 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
- 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. https://doi.org/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. 2019.
"Novel superconducting structures of BH2 under high pressure". United States. https://doi.org/10.1039/C9CP00310J. https://www.osti.gov/servlets/purl/1506102.
@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},
url = {https://www.osti.gov/biblio/1506102},
journal = {Physical Chemistry Chemical Physics. PCCP},
issn = {1463-9076},
number = 10,
volume = 21,
place = {United States},
year = {Wed Feb 06 00:00:00 EST 2019},
month = {Wed Feb 06 00:00:00 EST 2019}
}
Web of Science
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Metallic Hydrogen: A High-Temperature Superconductor?
journal, December 1968
- Ashcroft, N. W.
- Physical Review Letters, Vol. 21, Issue 26
Transition temperature of strong-coupled superconductors reanalyzed
journal, August 1975
- Allen, P. B.; Dynes, R. C.
- Physical Review B, Vol. 12, Issue 3
Structure of phase III of solid hydrogen
journal, May 2007
- Pickard, Chris J.; Needs, Richard J.
- Nature Physics, Vol. 3, Issue 7
Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
journal, January 2016
- Flores-Livas, José A.; Amsler, Maximilian; Heil, Christoph
- Physical Review B, Vol. 93, Issue 2
Pressure-Induced Transformations in Diborane: A Raman Spectroscopic Study
journal, October 2009
- Murli, Chitra; Song, Yang
- The Journal of Physical Chemistry B, Vol. 113, Issue 41
Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system
journal, March 2016
- Errea, Ion; Calandra, Matteo; Pickard, Chris J.
- Nature, Vol. 532, Issue 7597
Solid hydrogen at 342 GPa: no evidence for an alkali metal
journal, May 1998
- Narayana, Chandrabhas; Luo, Huan; Orloff, Jon
- Nature, Vol. 393, Issue 6680
Pressure-stabilized superconductive yttrium hydrides
journal, May 2015
- Li, Yinwei; Hao, Jian; Liu, Hanyu
- Scientific Reports, Vol. 5, Issue 1
Quantum disproportionation: The high hydrides at elevated pressures
journal, November 2013
- Abe, Kazutaka; Ashcroft, N. W.
- Physical Review B, Vol. 88, Issue 17
First-principles demonstration of superconductivity at 280 K in hydrogen sulfide with low phosphorus substitution
journal, June 2016
- Ge, Yanfeng; Zhang, Fan; Yao, Yugui
- Physical Review B, Vol. 93, Issue 22
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Pressure-Stabilized Superconductive Ionic Tantalum Hydrides
journal, March 2017
- Zhuang, Quan; Jin, Xilian; Cui, Tian
- Inorganic Chemistry, Vol. 56, Issue 7
In situ high-pressure study of diborane by infrared spectroscopy
journal, November 2009
- Song, Yang; Murli, Chitra; Liu, Zhenxian
- The Journal of Chemical Physics, Vol. 131, Issue 17
BH 3 under Pressure: Leaving the Molecular Diborane Motif
journal, December 2011
- Yao, Yansun; Hoffmann, Roald
- Journal of the American Chemical Society, Vol. 133, Issue 51
Stability and superconducting properties of GaH 5 at high pressure
journal, November 2017
- Ning, Yan-Li; Yang, Wen-Hua; Zang, Qing-Jun
- Physica B: Condensed Matter, Vol. 525
Polymorphic transitions of diborane at sub- and near-megabar pressures
journal, September 2015
- Torabi, Amin; Murli, Chitra; Song, Yang
- Scientific Reports, Vol. 5, Issue 1
Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH
journal, April 2013
- Hu, Chao-Hao; Oganov, Artem R.; Zhu, Qiang
- Physical Review Letters, Vol. 110, Issue 16
Effects of Dispersion Corrections and Nonlocality on Density Functional Predictions of Pressure-Induced Polymorphic Transitions of Crystalline Diborane
journal, May 2018
- Murcia Rios, Angela M.; Komsa, Darya N.; Staroverov, Viktor N.
- The Journal of Physical Chemistry C, Vol. 122, Issue 26
Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study
journal, January 2000
- Milman, V.; Winkler, B.; White, J. A.
- International Journal of Quantum Chemistry, Vol. 77, Issue 5
High Temperature Superconductivity in Metallic Hydrogen: Electron-Electron Enhancements
journal, January 1997
- Richardson, C. F.; Ashcroft, N. W.
- Physical Review Letters, Vol. 78, Issue 1
Potential high- T c superconducting lanthanum and yttrium hydrides at high pressure
journal, June 2017
- Liu, Hanyu; Naumov, Ivan I.; Hoffmann, Roald
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 27
Ionic high-pressure form of elemental boron
journal, January 2009
- Oganov, Artem R.; Chen, Jiuhua; Gatti, Carlo
- Nature, Vol. 457, Issue 7231
Tellurium Hydrides at High Pressures: High-Temperature Superconductors
journal, February 2016
- Zhong, Xin; Wang, Hui; Zhang, Jurong
- Physical Review Letters, Vol. 116, Issue 5
Hydrogen Dominant Metallic Alloys: High Temperature Superconductors?
journal, May 2004
- Ashcroft, N. W.
- Physical Review Letters, Vol. 92, Issue 18
Superconducting high-pressure phases of disilane
journal, May 2010
- Jin, X.; Meng, X.; He, Z.
- Proceedings of the National Academy of Sciences, Vol. 107, Issue 22
Pressure-Induced Structures and Properties in Indium Hydrides
journal, October 2015
- Liu, Yunxian; Duan, Defang; Tian, Fubo
- Inorganic Chemistry, Vol. 54, Issue 20
Superconductive sodalite-like clathrate calcium hydride at high pressures
journal, April 2012
- Wang, H.; Tse, J. S.; Tanaka, K.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 17
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990
- Vanderbilt, David
- Physical Review B, Vol. 41, Issue 11, p. 7892-7895
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
journal, August 2015
- Drozdov, A. P.; Eremets, M. I.; Troyan, I. A.
- Nature, Vol. 525, Issue 7567
Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity
journal, November 2014
- Duan, Defang; Liu, Yunxian; Tian, Fubo
- Scientific Reports, Vol. 4, Issue 1
Pressure-induced superconductivity in H2-containing hydride PbH4(H2)2
journal, November 2015
- Cheng, Ya; Zhang, Chao; Wang, Tingting
- Scientific Reports, Vol. 5, Issue 1
Novel Superconductivity in Metallic under High Pressure
journal, March 2007
- Tse, J. S.; Yao, Y.; Tanaka, K.
- Physical Review Letters, Vol. 98, Issue 11
Compressed sodalite-like MgH 6 as a potential high-temperature superconductor
journal, January 2015
- Feng, Xiaolei; Zhang, Jurong; Gao, Guoying
- RSC Advances, Vol. 5, Issue 73
Crystalline diborane at high pressures
journal, September 2011
- Abe, Kazutaka; Ashcroft, N. W.
- Physical Review B, Vol. 84, Issue 10
Superconducting state above the boiling point of liquid nitrogen in the GaH 3 compound
journal, November 2013
- Szczȩśniak, R.; Durajski, A. P.
- Superconductor Science and Technology, Vol. 27, Issue 1
Si 78 double cage structure and special optical properties
journal, January 2015
- Zhao, Li-Zhen; Lu, Wen-Cai; Su, Wan-Sheng
- Physical Chemistry Chemical Physics, Vol. 17, Issue 41
Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures
journal, January 2019
- Somayazulu, Maddury; Ahart, Muhtar; Mishra, Ajay K.
- Physical Review Letters, Vol. 122, Issue 2
High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor
journal, April 2015
- Errea, Ion; Calandra, Matteo; Pickard, Chris J.
- Physical Review Letters, Vol. 114, Issue 15
Pressure-Induced Polymorphic Transitions in Crystalline Diborane Deduced by Comparison of Simulated and Experimental Vibrational Spectra
journal, January 2013
- Torabi, Amin; Song, Yang; Staroverov, Viktor N.
- The Journal of Physical Chemistry C, Vol. 117, Issue 5
High pressure structures and superconductivity of AlH 3 (H 2 ) predicted by first principles
journal, January 2015
- Hou, Pugeng; Zhao, Xiusong; Tian, Fubo
- RSC Advances, Vol. 5, Issue 7
Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity
journal, September 2017
- Peng, Feng; Sun, Ying; Pickard, Chris J.
- Physical Review Letters, Vol. 119, Issue 10
Theoretical search for possible Au-Si crystal structures using a genetic algorithm
journal, April 2017
- Dong, Yue-Hang; Lu, Wen-Cai; Xu, Xin
- Physical Review B, Vol. 95, Issue 13
High temperature superconductivity in sulfur and selenium hydrides at high pressure
journal, March 2016
- Flores-Livas, José A.; Sanna, Antonio; Gross, E. K. U.
- The European Physical Journal B, Vol. 89, Issue 3
Stability of Ar(H 2 ) 2 to 358 GPa
journal, March 2017
- Ji, Cheng; Goncharov, Alexander F.; Shukla, Vivekanand
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 14
High-Pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides
journal, February 2016
- Fu, Yuhao; Du, Xiangpo; Zhang, Lijun
- Chemistry of Materials, Vol. 28, Issue 6
Ionic high-pressure form of elemental boron
journal, July 2009
- Oganov, Artem R.; Chen, Jiuhua; Gatti, Carlo
- Nature, Vol. 460, Issue 7252
Strain-stabilized superconductivity
journal, January 2021
- Ruf, J. P.; Paik, H.; Schreiber, N. J.
- Nature Communications, Vol. 12, Issue 1
Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
text, January 2016
- Flores-Livas, Jose A.; Amsler, Maximilian; Heil, Christoph
- American Physical Society
High temperature superconductivity in sulfur and selenium hydrides at high pressure
text, January 2015
- Flores-Livas, José A.; Sanna, Antonio; Gross, E. K. U.
- arXiv
Tellurium Hydrides at High Pressures: High-temperature Superconductors
text, January 2015
- Zhong, Xin; Wang, Hui; Zhang, Jurong
- arXiv