Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C–B Clathrates

Geng, Nisha; Hilleke, Katerina P.; Zhu, Li; Wang, Xiaoyu; Strobel, Timothy A.; Zurek, Eva

doi:10.1021/jacs.2c10089

Title: Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C–B Clathrates

Journal Article · Sun Jan 08 19:00:00 EST 2023 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.2c10089 · OSTI ID:1908975

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^[2]; Strobel, Timothy A. ^[4];

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State Univ. of New York at Buffalo, NY (United States); University of Illinois Chicago
State Univ. of New York at Buffalo, NY (United States)
Rutgers Univ., Newark, NJ (United States)
Carnegie Institution for Science, Washington, DC (United States)

Inspired by the synthesis of XB₃C₃ (X = Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of this family containing up to two different metal atoms. A DFT chemical pressure analysis on systems with X = Mg, Ca, Sr, Ba reveals that the size of the metal cation, which can be tuned to stabilize the B–C framework, is key for their ambient-pressure dynamic stability. High-throughput density functional theory calculations on 105 Pm$$\bar{3}$$ symmetry XYB₆C₆ binary-guest compounds (where X, Y are electropositive metal atoms) find 22 that are dynamically stable at 1 atm, expanding the number of potentially synthesizable phases by 19 (18 metals and 1 insulator). Here, the density of states at the Fermi level and superconducting critical temperature, T_c, can be tuned by changing the average oxidation state of the metal atoms, with T_c being highest for an average valence of +1.5. KPbB₆C₆, with an ambient-pressure Eliashberg T_c of 88 K, is predicted to possess the highest T_c among the studied Pm$$\bar{3}$$n XB₃C₃ or Pm$$\bar{3}$$XYB₆C₆ phases, and calculations suggest it may be synthesized using high-pressure high-temperature techniques and then quenched to ambient conditions.

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Research Organization:: Univ. of Illinois, Chicago, IL (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: NA0003975; SC0020683

OSTI ID:: 1908975

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 3 Vol. 145; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (64)

Structure and Phase Stability of Binary Zintl-Phase Compounds: Lithium–Group 13 Intermetallics and Metal-Doped Group 14 Clathrate Compounds Ker, Alyssa; Todorov, Evgeny; Rousseau, Roger Chemistry - A European Journal, Vol. 8, Issue 12 https://doi.org/10.1002/1521-3765(20020617)8:12<2787::AID-CHEM2787>3.0.CO;2-B	journal	June 2002
Anomalous High‐Temperature Superconductivity in YH ₆ Troyan, Ivan A.; Semenok, Dmitrii V.; Kvashnin, Alexander G. Advanced Materials, Vol. 33, Issue 15 https://doi.org/10.1002/adma.202006832	journal	March 2021
Hypothetical Carbon Modifications Derived from Zeolite Frameworks Nesper, Reinhard; Vogel, Karlheinz; Blöchl, Peter E. Angewandte Chemie International Edition in English, Vol. 32, Issue 5 https://doi.org/10.1002/anie.199307011	journal	May 1993
Superconductivity and Chemistry Simon, Arndt Angewandte Chemie International Edition in English, Vol. 36, Issue 17 https://doi.org/10.1002/anie.199717881	journal	September 1997
Predicting Molecules-More Realism, Please! Hoffmann, Roald; Schleyer, Paul von Ragué; Schaefer, Henry F. Angewandte Chemie International Edition, Vol. 47, Issue 38 https://doi.org/10.1002/anie.200801206	journal	September 2008
A Lanthanum‐Filled Carbon–Boron Clathrate Strobel, Timothy A.; Zhu, Li; Guńka, Piotr A. Angewandte Chemie International Edition, Vol. 60, Issue 6 https://doi.org/10.1002/anie.202012821	journal	December 2020
The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure Wang, Xiaoyu; Proserpio, Davide M.; Oses, Corey Angewandte Chemie International Edition, Vol. 61, Issue 32 https://doi.org/10.1002/anie.202205129	journal	June 2022
Rational Design of Superconducting Metal Hydrides via Chemical Pressure Tuning** Hilleke, Katerina P.; Zurek, Eva Angewandte Chemie International Edition, Vol. 61, Issue 38 https://doi.org/10.1002/anie.202207589	journal	August 2022
Temperature dependence of hardness in silicon–carbide ceramics with different porosity Milman, Yu. V.; Chugunova, S. I.; Goncharova, I. V. International Journal of Refractory Metals and Hard Materials, Vol. 17, Issue 5 https://doi.org/10.1016/S0263-4368(99)00022-0	journal	November 1999
Electronic and superconducting properties of silicon and carbon clathrates Connétable, D.; Blase, X. Applied Surface Science, Vol. 226, Issue 1-3 https://doi.org/10.1016/j.apsusc.2003.11.043	journal	March 2004
Sur les phases de type clathrate du silicium et des éléments apparentés (C, Ge, Sn) : Une approche historique Cros, Christian; Pouchard, Michel Comptes Rendus Chimie, Vol. 12, Issue 9 https://doi.org/10.1016/j.crci.2009.05.004	journal	September 2009
Hexaborides: a review of structure, synthesis and processing Cahill, James T.; Graeve, Olivia A. Journal of Materials Research and Technology, Vol. 8, Issue 6 https://doi.org/10.1016/j.jmrt.2019.09.041	journal	November 2019
Superconductivity at 253 K in lanthanum–yttrium ternary hydrides Semenok, Dmitrii V.; Troyan, Ivan A.; Ivanova, Anna G. Materials Today, Vol. 48 https://doi.org/10.1016/j.mattod.2021.03.025	journal	September 2021
Improving Tc in sodalite-like boron-nitrogen compound M2(BN)6 Hai, Yu-Long; Tian, Hui-Li; Jiang, Meng-Jing Materials Today Physics, Vol. 25 https://doi.org/10.1016/j.mtphys.2022.100699	journal	July 2022
A perspective on conventional high-temperature superconductors at high pressure: Methods and materials Flores-Livas, José A.; Boeri, Lilia; Sanna, Antonio Physics Reports, Vol. 856 https://doi.org/10.1016/j.physrep.2020.02.003	journal	April 2020
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Chemical Pressure Schemes for the Prediction of Soft Phonon Modes: A Chemist’s Guide to the Vibrations of Solid State Materials Engelkemier, Joshua; Fredrickson, Daniel C. Chemistry of Materials, Vol. 28, Issue 9 https://doi.org/10.1021/acs.chemmater.6b00917	journal	April 2016
Discerning Chemical Pressure amidst Weak Potentials: Vibrational Modes and Dumbbell/Atom Substitution in Intermetallic Aluminides Hilleke, Katerina P.; Fredrickson, Daniel C. The Journal of Physical Chemistry A, Vol. 122, Issue 42 https://doi.org/10.1021/acs.jpca.8b07419	journal	September 2018
RbB₃Si₃: An Alkali Metal Borosilicide that is Metastable and Superconducting at 1 atm Cui, Xiangyue; Hilleke, Katerina P.; Wang, Xiaoyu The Journal of Physical Chemistry C, Vol. 124, Issue 27 https://doi.org/10.1021/acs.jpcc.0c04617	journal	June 2020
Hard BN Clathrate Superconductors Li, Xue; Yong, Xue; Wu, Min The Journal of Physical Chemistry Letters, Vol. 10, Issue 10 https://doi.org/10.1021/acs.jpclett.9b00619	journal	April 2019
Discovery of High-Temperature Superconductivity ( T _c = 55 K) in B-Doped Q-Carbon Bhaumik, Anagh; Sachan, Ritesh; Gupta, Siddharth ACS Nano, Vol. 11, Issue 12 https://doi.org/10.1021/acsnano.7b06888	journal	October 2016
Progress in Visualizing Atomic Size Effects with DFT-Chemical Pressure Analysis: From Isolated Atoms to Trends in AB ₅ Intermetallics Berns, Veronica M.; Engelkemier, Joshua; Guo, Yiming Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct500246b	journal	June 2014
Coloring problem Burdett, Jeremy K.; Lee, Stephen; McLarnan, Timothy J. Journal of the American Chemical Society, Vol. 107, Issue 11 https://doi.org/10.1021/ja00297a012	journal	May 1985
DFT-Chemical Pressure Analysis: Visualizing the Role of Atomic Size in Shaping the Structures of Inorganic Materials Fredrickson, Daniel C. Journal of the American Chemical Society, Vol. 134, Issue 13 https://doi.org/10.1021/ja300685j	journal	March 2012
Li-Filled, B-Substituted Carbon Clathrates Zeng, Tao; Hoffmann, Roald; Nesper, Reinhard Journal of the American Chemical Society, Vol. 137, Issue 39 https://doi.org/10.1021/jacs.5b07883	journal	September 2015
Superconductivity at 39 K in magnesium diboride Nagamatsu, Jun; Nakagawa, Norimasa; Muranaka, Takahiro Nature, Vol. 410, Issue 6824 https://doi.org/10.1038/35065039	journal	March 2001
Superconductivity in diamond Ekimov, E. A.; Sidorov, V. A.; Bauer, E. D. Nature, Vol. 428, Issue 6982 https://doi.org/10.1038/nature02449	journal	April 2004
Entropy-stabilized oxides Rost, Christina M.; Sachet, Edward; Borman, Trent Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9485	journal	September 2015
Superconducting group-IV semiconductors Blase, Xavier; Bustarret, Etienne; Chapelier, Claude Nature Materials, Vol. 8, Issue 5 https://doi.org/10.1038/nmat2425	journal	May 2009
Superconductivity up to 243 K in the yttrium-hydrogen system under high pressure Kong, Panpan; Minkov, Vasily S.; Kuzovnikov, Mikhail A. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-25372-2	journal	August 2021
Superconductivity above 200 K discovered in superhydrides of calcium Li, Zhiwen; He, Xin; Zhang, Changling Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-30454-w	journal	May 2022
Unavoidable disorder and entropy in multi-component systems Toher, Cormac; Oses, Corey; Hicks, David npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0206-z	journal	July 2019
Predicting superhard materials via a machine learning informed evolutionary structure search Avery, Patrick; Wang, Xiaoyu; Oses, Corey npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0226-8	journal	September 2019
Prediction of novel boron–carbon based clathrates Cui, Zhi; Zhang, Xiaohua; Sun, Yuanhui Physical Chemistry Chemical Physics, Vol. 24, Issue 27 https://doi.org/10.1039/D2CP01783K	journal	January 2022
High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective Zurek, Eva; Bi, Tiange The Journal of Chemical Physics, Vol. 150, Issue 5 https://doi.org/10.1063/1.5079225	journal	February 2019
Tuning chemical precompression: Theoretical design and crystal chemistry of novel hydrides in the quest for warm and light superconductivity at ambient pressures Hilleke, Katerina P.; Zurek, Eva Journal of Applied Physics, Vol. 131, Issue 7 https://doi.org/10.1063/5.0077748	journal	February 2022
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
First-principles study of lithium-doped carbon clathrates under pressure Rey, Nicolas; Muñoz, Alfonso; Rodríguez-Hernández, Placida Journal of Physics: Condensed Matter, Vol. 20, Issue 21 https://doi.org/10.1088/0953-8984/20/21/215218	journal	April 2008
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
The 2021 Room-Temperature Superconductivity Roadmap Boeri, Lilia; Hennig, Richard G.; Hirschfeld, Peter J. Journal of Physics: Condensed Matter https://doi.org/10.1088/1361-648X/ac2864	journal	September 2021
High-temperature superconductivity in SrB 3 C 3 and BaB 3 C 3 predicted from first-principles anisotropic Migdal-Eliashberg theory Wang, Jin-Ning; Yan, Xun-Wang; Gao, Miao Physical Review B, Vol. 103, Issue 14 https://doi.org/10.1103/PhysRevB.103.144515	journal	April 2021
High- Tc superconductivity in doped boron-carbon clathrates Di Cataldo, Simone; Qulaghasi, Shadi; Bachelet, Giovanni B. Physical Review B, Vol. 105, Issue 6 https://doi.org/10.1103/PhysRevB.105.064516	journal	February 2022
Path to high- Tc superconductivity via Rb substitution of guest metal atoms in the SrB3C3 clathrate Zhang, Peiyu; Li, Xue; Yang, Xin Physical Review B, Vol. 105, Issue 9 https://doi.org/10.1103/PhysRevB.105.094503	journal	March 2022
Van Hove singularity induced phonon-mediated superconductivity above 77 K in hole-doped SrB3C3 Gai, Ting-Ting; Guo, Peng-Jie; Yang, Huan-Cheng Physical Review B, Vol. 105, Issue 22 https://doi.org/10.1103/PhysRevB.105.224514	journal	June 2022
Pressure-induced high−Tc superconductivity in the ternary clathrate system Y-Ca-H Zhao, Wendi; Duan, Defang; Du, Mingyang Physical Review B, Vol. 106, Issue 1 https://doi.org/10.1103/PhysRevB.106.014521	journal	July 2022
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
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
C28:A possible room temperature organic superconductor Breda, N.; Broglia, R. A.; Colò, G. Physical Review B, Vol. 62, Issue 1 https://doi.org/10.1103/PhysRevB.62.130	journal	July 2000
Electron-phonon coupling in halogen-doped carbon clathrates from first principles Zipoli, F.; Bernasconi, M.; Benedek, G. Physical Review B, Vol. 74, Issue 20 https://doi.org/10.1103/PhysRevB.74.205408	journal	November 2006
Phonon-phonon interactions in transition metals Chaput, Laurent; Togo, Atsushi; Tanaka, Isao Physical Review B, Vol. 84, Issue 9 https://doi.org/10.1103/PhysRevB.84.094302	journal	September 2011
Superconductivity in dense carbon-based materials Lu, Siyu; Liu, Hanyu; Naumov, Ivan I. Physical Review B, Vol. 93, Issue 10 https://doi.org/10.1103/PhysRevB.93.104509	journal	March 2016
Potential high- T c superconductivity in CaYH 12 under pressure Liang, Xiaowei; Bergara, Aitor; Wang, Linyan Physical Review B, Vol. 99, Issue 10 https://doi.org/10.1103/PhysRevB.99.100505	journal	March 2019
Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity Peng, Feng; Sun, Ying; Pickard, Chris J. Physical Review Letters, Vol. 119, Issue 10 https://doi.org/10.1103/PhysRevLett.119.107001	journal	September 2017
Prediction of an Extended Ferroelectric Clathrate Zhu, Li; Strobel, Timothy A.; Cohen, R. E. Physical Review Letters, Vol. 125, Issue 12 https://doi.org/10.1103/PhysRevLett.125.127601	journal	September 2020
High-Temperature Superconducting Phase in Clathrate Calcium Hydride CaH6 up to 215 K at a Pressure of 172 GPa Ma, Liang; Wang, Kui; Xie, Yu Physical Review Letters, Vol. 128, Issue 16 https://doi.org/10.1103/PhysRevLett.128.167001	journal	April 2022
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
First-Principles Determination of the Soft Mode in Cubic ZrO 2 Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review Letters, Vol. 78, Issue 21 https://doi.org/10.1103/PhysRevLett.78.4063	journal	May 1997
Superconductivity in Doped s p 3 Semiconductors: The Case of the Clathrates Connétable, D.; Timoshevskii, V.; Masenelli, B. Physical Review Letters, Vol. 91, Issue 24 https://doi.org/10.1103/PhysRevLett.91.247001	journal	December 2003
Structural motifs and bonding in two families of boron structures predicted at megabar pressures Hilleke, Katerina P.; Ogitsu, Tadashi; Zhang, Shuai Physical Review Materials, Vol. 5, Issue 5 https://doi.org/10.1103/PhysRevMaterials.5.053605	journal	May 2021
Carbon-boron clathrates as a new class of sp ³ -bonded framework materials Zhu, Li; Borstad, Gustav M.; Liu, Hanyu Science Advances, Vol. 6, Issue 2 https://doi.org/10.1126/sciadv.aay8361	journal	January 2020
A "Flat/Steep Band" Model for Superconductivity Deng, S.; Simon, A.; KÖHler, J. International Journal of Modern Physics B, Vol. 19, Issue 01n03 https://doi.org/10.1142/S0217979205027895	journal	January 2005
High temperature superconductivity in sulfur hydride under ultrahigh pressure: A complex superconducting phase beyond conventional BCS Bussmann-Holder, Annette; Köhler, Jürgen; Whangbo, M. -H. Novel Superconducting Materials, Vol. 2, Issue 1 https://doi.org/10.1515/nsm-2016-0004	journal	January 2016

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