Superconductivity in alkaline earth metal doped boron hydrides

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

doi:10.1016/j.physb.2020.412795

Title: Superconductivity in alkaline earth metal doped boron hydrides

Journal Article · Tue Jun 15 00:00:00 EDT 2021 · Physica. B, Condensed Matter

DOI:https://doi.org/10.1016/j.physb.2020.412795· OSTI ID:1775104

^[1]; Lu, Wen-Cai ^[2]; Li, Shan-Dong ^[1]; Xue, Xu-Yan ^[1]; Qin, Wei ^[1]; Ho, K. M. ^[3]; Wang, C. Z. ^[3]

Qingdao University (China)
Qingdao University (China) ; Jilin Univ., Changchun (China)
Ames Lab., and Iowa State Univ., Ames, IA (United States)

Effects of alkaline earth metal atoms doping in boron hydrides at high pressure are investigated by first-principles calculations. The calculated results showed that doping with Mg, Ca, Ba, and Sr in B8H16 at 50 GPa is thermodynamically favorable and dynamically stable. The doping changes the B₈H₁₆ from a semiconductor to a metal with substantial electronic density-of-state around the Fermi level. The superconductivity of the alkaline earth metal doped B₈H₁₆ is studied based on electron-phonon coupling mechanism. The calculated critical superconducting transition temperatures (T_c) range from 10 to 25 K at 50 GPa upon doping. These results suggest that doping metal atoms in boron hydrides is an efficient way in designing superconducting materials.

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1775104

Report Number(s):: IS-J-10,440; TRN: US2209310

Journal Information:: Physica. B, Condensed Matter, Vol. 611; ISSN 0921-4526

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (29)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Transition temperature of strong-coupled superconductors reanalyzed Allen, P. B.; Dynes, R. C. Physical Review B, Vol. 12, Issue 3 https://doi.org/10.1103/PhysRevB.12.905	journal	August 1975
Prediction of superconducting ternary hydride MgGeH ₆ : from divergent high-pressure formation routes Ma, Yanbin; Duan, Defang; Shao, Ziji Phys. Chem. Chem. Phys., Vol. 19, Issue 40 https://doi.org/10.1039/C7CP05267G	journal	January 2017
Novel superconducting structures of BH ₂ under high pressure Yang, Wen-Hua; Lu, Wen-Cai; Li, Shan-Dong Physical Chemistry Chemical Physics, Vol. 21, Issue 10 https://doi.org/10.1039/C9CP00310J	journal	January 2019
Electron-phonon interaction and pairing mechanism in superconducting Ca-intercalated bilayer graphene Margine, E. R.; Lambert, Henry; Giustino, Feliciano Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep21414	journal	February 2016
Structure and Electronic Properties of Fe ₂ SH ₃ Compound under High Pressure Zhang, Shoutao; Zhu, Li; Liu, Hanyu Inorganic Chemistry, Vol. 55, Issue 21 https://doi.org/10.1021/acs.inorgchem.6b01949	journal	October 2016
Quantum disproportionation: The high hydrides at elevated pressures Abe, Kazutaka; Ashcroft, N. W. Physical Review B, Vol. 88, Issue 17 https://doi.org/10.1103/PhysRevB.88.174110	journal	November 2013
Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds Rahm, Martin; Hoffmann, Roald; Ashcroft, N. W. Journal of the American Chemical Society, Vol. 139, Issue 25 https://doi.org/10.1021/jacs.7b04456	journal	June 2017
Prediction of superconductivity in Li-intercalated bilayer phosphorene Huang, G. Q.; Xing, Z. W.; Xing, D. Y. Applied Physics Letters, Vol. 106, Issue 11 https://doi.org/10.1063/1.4916100	journal	March 2015
Room-temperature superconductivity in a carbonaceous sulfur hydride Snider, Elliot; Dasenbrock-Gammon, Nathan; McBride, Raymond Nature, Vol. 586, Issue 7829 https://doi.org/10.1038/s41586-020-2801-z	journal	October 2020
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Influence of bonding on superconductivity in high-pressure hydrides Heil, Christoph; Boeri, Lilia Physical Review B, Vol. 92, Issue 6 https://doi.org/10.1103/PhysRevB.92.060508	journal	August 2015
First-principles demonstration of superconductivity at 280 K in hydrogen sulfide with low phosphorus substitution Ge, Yanfeng; Zhang, Fan; Yao, Yugui Physical Review B, Vol. 93, Issue 22 https://doi.org/10.1103/PhysRevB.93.224513	journal	June 2016
Pressure-Stabilized Superconductive Ionic Tantalum Hydrides Zhuang, Quan; Jin, Xilian; Cui, Tian Inorganic Chemistry, Vol. 56, Issue 7 https://doi.org/10.1021/acs.inorgchem.6b02822	journal	March 2017
Predicted structures and superconductivity of hypothetical M _g -CH ₄ compounds under high pressures Tian, Fubo; Li, Da; Duan, Defang Materials Research Express, Vol. 2, Issue 4 https://doi.org/10.1088/2053-1591/2/4/046001	journal	March 2015
Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH Hu, Chao-Hao; Oganov, Artem R.; Zhu, Qiang Physical Review Letters, Vol. 110, Issue 16 https://doi.org/10.1103/PhysRevLett.110.165504	journal	April 2013
Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study Milman, V.; Winkler, B.; White, J. A. International Journal of Quantum Chemistry, Vol. 77, Issue 5 https://doi.org/10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO;2-C	journal	January 2000
Synthesis and Stability of Lanthanum Superhydrides Geballe, Zachary M.; Liu, Hanyu; Mishra, Ajay K. Angewandte Chemie International Edition, Vol. 57, Issue 3 https://doi.org/10.1002/anie.201709970	journal	December 2017
Metallization and Superconductivity in the Hydrogen-Rich Ionic Salt BaReH ₉ Muramatsu, Takaki; Wanene, Wilson K.; Somayazulu, Maddury The Journal of Physical Chemistry C, Vol. 119, Issue 32 https://doi.org/10.1021/acs.jpcc.5b03709	journal	August 2015
Superconducting high-pressure phases of disilane Jin, X.; Meng, X.; He, Z. Proceedings of the National Academy of Sciences, Vol. 107, Issue 22 https://doi.org/10.1073/pnas.1005242107	journal	May 2010
Divergent synthesis routes and superconductivity of ternary hydride ${MgSiH}_{6}$ at high pressure Ma, Yanbin; Duan, Defang; Shao, Ziji Physical Review B, Vol. 96, Issue 14 https://doi.org/10.1103/PhysRevB.96.144518	journal	October 2017
Superconductive sodalite-like clathrate calcium hydride at high pressures Wang, H.; Tse, J. S.; Tanaka, K. Proceedings of the National Academy of Sciences, Vol. 109, Issue 17 https://doi.org/10.1073/pnas.1118168109	journal	April 2012
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system Drozdov, A. P.; Eremets, M. I.; Troyan, I. A. Nature, Vol. 525, Issue 7567 https://doi.org/10.1038/nature14964	journal	August 2015
Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity Duan, Defang; Liu, Yunxian; Tian, Fubo Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06968	journal	November 2014
Compressed sodalite-like MgH ₆ as a potential high-temperature superconductor Feng, Xiaolei; Zhang, Jurong; Gao, Guoying RSC Advances, Vol. 5, Issue 73 https://doi.org/10.1039/C5RA11459D	journal	January 2015
Crystalline diborane at high pressures Abe, Kazutaka; Ashcroft, N. W. Physical Review B, Vol. 84, Issue 10 https://doi.org/10.1103/PhysRevB.84.104118	journal	September 2011
Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures Somayazulu, Maddury; Ahart, Muhtar; Mishra, Ajay K. Physical Review Letters, Vol. 122, Issue 2 https://doi.org/10.1103/PhysRevLett.122.027001	journal	January 2019
High-Pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides Fu, Yuhao; Du, Xiangpo; Zhang, Lijun Chemistry of Materials, Vol. 28, Issue 6 https://doi.org/10.1021/acs.chemmater.5b04638	journal	February 2016

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