Dilute carbon in H3S under pressure

Wang, Xiaoyu; Bi, Tiange; Hilleke, Katerina P.; Lamichhane, Anmol; Hemley, Russell J.; Zurek, Eva

doi:10.1038/s41524-022-00769-9

Title: Dilute carbon in H3S under pressure

Journal Article · 27 April 2022 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-022-00769-9 · OSTI ID:1865212

; Bi, Tiange;

; Lamichhane, Anmol;

;

Abstract Recently, room temperature superconductivity was measured in a carbonaceous sulfur hydride material whose identity remains unknown. Herein, first-principles calculations are performed to provide a chemical basis for structural candidates derived by doping H ₃ S with low levels of carbon. Pressure stabilizes unusual bonding configurations about the carbon atoms, which can be six-fold coordinated as CH ₆ entities within the cubic H ₃ S framework, or four-fold coordinated as methane intercalated into the H-S lattice, with or without an additional hydrogen in the framework. The doping breaks degenerate bands, lowering the density of states at the Fermi level ( N _F ), and localizing electrons in C-H bonds. Low levels of CH ₄ doping do not increase N _F to values as high as those calculated for $$$$Im\bar{3}m$$$$ $I m \bar{3} m$ -H ₃ S, but they can yield a larger logarithmic average phonon frequency, and an electron–phonon coupling parameter comparable to that of R 3 m -H ₃ S. The implications of carbon doping on the superconducting properties are discussed.

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

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation; USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: NA0003975; SC0020340

OSTI ID:: 1865212

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 8; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (69)

Structure and Composition of the 200 K-Superconducting Phase of H ₂ S at Ultrahigh Pressure: The Perovskite (SH ⁻ )(H ₃ S ⁺ ) Gordon, Elijah E.; Xu, Ke; Xiang, Hongjun Angewandte Chemie International Edition, Vol. 55, Issue 11 https://doi.org/10.1002/anie.201511347	journal	February 2016
Modulated Structure Calculated for Superconducting Hydrogen Sulfide Majumdar, Arnab; Tse, John S.; Yao, Yansun Angewandte Chemie International Edition, Vol. 56, Issue 38 https://doi.org/10.1002/anie.201704364	journal	August 2017
A Boosted Critical Temperature of 166 K in Superconducting D ₃ S Synthesized from Elemental Sulfur and Hydrogen Minkov, Vasily S.; Prakapenka, Vitali B.; Greenberg, Eran Angewandte Chemie International Edition, Vol. 59, Issue 43 https://doi.org/10.1002/anie.202007091	journal	August 2020
Superconducting Hydrogen Sulfide Yao, Yansun; Tse, John S. Chemistry - A European Journal, Vol. 24, Issue 8 https://doi.org/10.1002/chem.201705321	journal	January 2018
Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andrei L. Journal of Computational Chemistry, Vol. 34, Issue 29 https://doi.org/10.1002/jcc.23424	journal	September 2013
Pseudopotentials periodic table: From H to Pu Dal Corso, Andrea Computational Materials Science, Vol. 95 https://doi.org/10.1016/j.commatsci.2014.07.043	journal	December 2014
Hole-doped room-temperature superconductivity in H3S1-xZ (Z=C, Si) Ge, Yanfeng; Zhang, Fan; Dias, Ranga P. Materials Today Physics, Vol. 15 https://doi.org/10.1016/j.mtphys.2020.100330	journal	December 2020
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
Potential Semiconducting and Superconducting Metastable Si ₃ C Structures under Pressure Gao, Guoying; Liang, Xiaowei; Ashcroft, N. W. Chemistry of Materials, Vol. 30, Issue 2 https://doi.org/10.1021/acs.chemmater.7b04243	journal	January 2018
At the Limits of Isolobal Bonding: π-Based Covalent Magnetism in Mn ₂ Hg ₅ Yannello, Vincent J.; Lu, Erdong; Fredrickson, Daniel C. Inorganic Chemistry, Vol. 59, Issue 17 https://doi.org/10.1021/acs.inorgchem.0c01393	journal	August 2020
Crystal Orbital Bond Index: Covalent Bond Orders in Solids Müller, Peter C.; Ertural, Christina; Hempelmann, Jan The Journal of Physical Chemistry C, Vol. 125, Issue 14 https://doi.org/10.1021/acs.jpcc.1c00718	journal	April 2021
From Kekulé's Tetravalent Methane to Five-, Six-, and Seven-Coordinate Protonated Methanes Olah, George A.; Rasul, Golam Accounts of Chemical Research, Vol. 30, Issue 6 https://doi.org/10.1021/ar960103f	journal	June 1997
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations Dronskowski, Richard; Bloechl, Peter E. The Journal of Physical Chemistry, Vol. 97, Issue 33 https://doi.org/10.1021/j100135a014	journal	August 1993
Carbodications. 7. Structure and stability of diprotonated methane, CH62+ Lammertsma, Koop; Barzaghi, Mario; Olah, George A. Journal of the American Chemical Society, Vol. 105, Issue 16 https://doi.org/10.1021/ja00354a013	journal	August 1983
Diprotonated methane, CH62+, and diprotonated ethane, C2H82+ Lammertsma, Koop; Olah, George A.; Barzaghi, Mario Journal of the American Chemical Society, Vol. 104, Issue 24 https://doi.org/10.1021/ja00388a095	journal	December 1982
Planar tetracoordinate carbon Hoffmann, Roald; Alder, Roger W.; Wilcox, Charles F. Journal of the American Chemical Society, Vol. 92, Issue 16 https://doi.org/10.1021/ja00719a044	journal	August 1970
Structural quantum effects and three-centre two-electron bonding in CH+5 Marx, Dominik; Parrinello, Michele Nature, Vol. 375, Issue 6528 https://doi.org/10.1038/375216a0	journal	May 1995
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
Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system Errea, Ion; Calandra, Matteo; Pickard, Chris J. Nature, Vol. 532, Issue 7597 https://doi.org/10.1038/nature17175	journal	March 2016
Crystal structure of the superconducting phase of sulfur hydride Einaga, Mari; Sakata, Masafumi; Ishikawa, Takahiro Nature Physics, Vol. 12, Issue 9 https://doi.org/10.1038/nphys3760	journal	May 2016
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
Superconductivity at 250 K in lanthanum hydride under high pressures Drozdov, A. P.; Kong, P. P.; Minkov, V. S. Nature, Vol. 569, Issue 7757 https://doi.org/10.1038/s41586-019-1201-8	journal	May 2019
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
Mechanism for the Structural Transformation to the Modulated Superconducting Phase of Compressed Hydrogen Sulfide Majumdar, Arnab; Tse, John S.; Yao, Yansun Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-41607-1	journal	March 2019
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
Superconducting H5S2 phase in sulfur-hydrogen system under high-pressure Ishikawa, Takahiro; Nakanishi, Akitaka; Shimizu, Katsuya Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep23160	journal	March 2016
Strain-induced modulations of electronic structure and electron–phonon coupling in dense H ₃ S Liu, Chang; Zhai, Hang; Sun, Ying Physical Chemistry Chemical Physics, Vol. 20, Issue 8 https://doi.org/10.1039/C8CP00205C	journal	January 2018
A unique metallic phase of H ₃ S at high-pressure: sulfur in three different local environments Verma, Ashok K.; Modak, P. Physical Chemistry Chemical Physics, Vol. 20, Issue 41 https://doi.org/10.1039/C8CP04410D	journal	January 2018
Pressure-induced superconducting CS ₂ H ₁₀ with an H ₃ S framework Du, Mingyang; Zhang, Zihan; Cui, Tian Physical Chemistry Chemical Physics, Vol. 23, Issue 39 https://doi.org/10.1039/D1CP03270D	journal	January 2021
Room-temperature structures of solid hydrogen at high pressures Liu, Hanyu; Zhu, Li; Cui, Wenwen The Journal of Chemical Physics, Vol. 137, Issue 7 https://doi.org/10.1063/1.4745186	journal	August 2012
The metallization and superconductivity of dense hydrogen sulfide Li, Yinwei; Hao, Jian; Liu, Hanyu The Journal of Chemical Physics, Vol. 140, Issue 17 https://doi.org/10.1063/1.4874158	journal	May 2014
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
X-ray diffraction and equation of state of the C–S–H room-temperature superconductor Lamichhane, Anmol; Kumar, Ravhi; Ahart, Muhtar The Journal of Chemical Physics, Vol. 155, Issue 11 https://doi.org/10.1063/5.0064750	journal	September 2021
Synthesis and structure of carbon-doped H ₃ S compounds at high pressure Goncharov, Alexander F.; Bykova, Elena; Bykov, Maxim Journal of Applied Physics, Vol. 131, Issue 2 https://doi.org/10.1063/5.0073499	journal	January 2022
A little bit of lithium does a lot for hydrogen Zurek, E.; Hoffmann, R.; Ashcroft, N. W. Proceedings of the National Academy of Sciences, Vol. 106, Issue 42 https://doi.org/10.1073/pnas.0908262106	journal	October 2009
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
Archetypical “push the band critical point” mechanism for peaking of the density of states in three-dimensional crystals: Theory and case study of cubic H 3 S Akashi, Ryosuke Physical Review B, Vol. 101, Issue 7 https://doi.org/10.1103/PhysRevB.101.075126	journal	February 2020
Route to high- T c superconductivity via CH 4 -intercalated H 3 S hydride perovskites Cui, Wenwen; Bi, Tiange; Shi, Jingming Physical Review B, Vol. 101, Issue 13 https://doi.org/10.1103/PhysRevB.101.134504	journal	April 2020
Computational discovery of a dynamically stable cubic SH 3 -like high-temperature superconductor at 100 GPa via CH 4 intercalation Sun, Ying; Tian, Yifan; Jiang, Bowen Physical Review B, Vol. 101, Issue 17 https://doi.org/10.1103/PhysRevB.101.174102	journal	May 2020
Novel sulfur hydrides synthesized at extreme conditions Laniel, Dominique; Winkler, Bjoern; Bykova, Elena Physical Review B, Vol. 102, Issue 13 https://doi.org/10.1103/PhysRevB.102.134109	journal	October 2020
Structure and composition of C-S-H compounds up to 143 GPa Bykova, Elena; Bykov, Maxim; Chariton, Stella Physical Review B, Vol. 103, Issue 14 https://doi.org/10.1103/PhysRevB.103.L140105	journal	April 2021
Absence of conventional room-temperature superconductivity at high pressure in carbon-doped H 3 S Wang, Tianchun; Hirayama, Motoaki; Nomoto, Takuya Physical Review B, Vol. 104, Issue 6 https://doi.org/10.1103/PhysRevB.104.064510	journal	August 2021
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
High-pressure structural and electronic properties of carbon Fahy, S.; Louie, Steven G. Physical Review B, Vol. 36, Issue 6 https://doi.org/10.1103/PhysRevB.36.3373	journal	August 1987
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Bilayer sliding mechanism for the zinc-blende to rocksalt transition in SiC Hatch, Dorian M.; Stokes, Harold T.; Dong, Jianjun Physical Review B, Vol. 71, Issue 18 https://doi.org/10.1103/PhysRevB.71.184109	journal	May 2005
First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides Akashi, Ryosuke; Kawamura, Mitsuaki; Tsuneyuki, Shinji Physical Review B, Vol. 91, Issue 22 https://doi.org/10.1103/PhysRevB.91.224513	journal	June 2015
Dissociation products and structures of solid H 2 S at strong compression Li, Yinwei; Wang, Lin; Liu, Hanyu Physical Review B, Vol. 93, Issue 2 https://doi.org/10.1103/PhysRevB.93.020103	journal	January 2016
Effect of Van Hove singularities on high- T c superconductivity in H 3 S Sano, Wataru; Koretsune, Takashi; Tadano, Terumasa Physical Review B, Vol. 93, Issue 9 https://doi.org/10.1103/PhysRevB.93.094525	journal	March 2016
Van Hove singularities and spectral smearing in high-temperature superconducting H 3 S Quan, Yundi; Pickett, Warren E. Physical Review B, Vol. 93, Issue 10 https://doi.org/10.1103/PhysRevB.93.104526	journal	March 2016
Hydrogen sulfide at high pressure: Change in stoichiometry Goncharov, Alexander F.; Lobanov, Sergey S.; Kruglov, Ivan Physical Review B, Vol. 93, Issue 17 https://doi.org/10.1103/PhysRevB.93.174105	journal	May 2016
Band structure and electron-phonon coupling in H 3 S : A tight-binding model Ortenzi, L.; Cappelluti, E.; Pietronero, L. Physical Review B, Vol. 94, Issue 6 https://doi.org/10.1103/PhysRevB.94.064507	journal	August 2016
Direct synthesis of pure H 3 S from S and H elements: No evidence of the cubic superconducting phase up to 160 GPa Guigue, Bastien; Marizy, Adrien; Loubeyre, Paul Physical Review B, Vol. 95, Issue 2 https://doi.org/10.1103/PhysRevB.95.020104	journal	January 2017
Zinc-blende to rocksalt transition in SiC in a laser-heated diamond-anvil cell Daviau, Kierstin; Lee, Kanani K. M. Physical Review B, Vol. 95, Issue 13 https://doi.org/10.1103/PhysRevB.95.134108	journal	April 2017
High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects Bianco, Raffaello; Errea, Ion; Calandra, Matteo Physical Review B, Vol. 97, Issue 21 https://doi.org/10.1103/PhysRevB.97.214101	journal	June 2018
Novel Cooperative Interactions and Structural Ordering in H 2 S − H 2 Strobel, Timothy A.; Ganesh, P.; Somayazulu, Maddury Physical Review Letters, Vol. 107, Issue 25 https://doi.org/10.1103/PhysRevLett.107.255503	journal	December 2011
Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures Martinez-Canales, Miguel; Pickard, Chris J.; Needs, Richard J. Physical Review Letters, Vol. 108, Issue 4 https://doi.org/10.1103/PhysRevLett.108.045704	journal	January 2012
High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor Errea, Ion; Calandra, Matteo; Pickard, Chris J. Physical Review Letters, Vol. 114, Issue 15 https://doi.org/10.1103/PhysRevLett.114.157004	journal	April 2015
Possible “Magnéli” Phases and Self-Alloying in the Superconducting Sulfur Hydride Akashi, Ryosuke; Sano, Wataru; Arita, Ryotaro Physical Review Letters, Vol. 117, Issue 7 https://doi.org/10.1103/PhysRevLett.117.075503	journal	August 2016
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
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
Hydrogen Dominant Metallic Alloys: High Temperature Superconductors? Ashcroft, N. W. Physical Review Letters, Vol. 92, Issue 18 https://doi.org/10.1103/PhysRevLett.92.187002	journal	May 2004
Structures and Potential Superconductivity in SiH 4 at High Pressure: En Route to “Metallic Hydrogen” Feng, Ji; Grochala, Wojciech; Jaroń, Tomasz Physical Review Letters, Vol. 96, Issue 1 https://doi.org/10.1103/PhysRevLett.96.017006	journal	January 2006
Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides Gubler, Moritz; Flores-Livas, José A.; Kozhevnikov, Anton Physical Review Materials, Vol. 6, Issue 1 https://doi.org/10.1103/PhysRevMaterials.6.014801	journal	January 2022
Superconductivity of H 3 S doped with light elements Guan, Hongyi; Sun, Ying; Liu, Hanyu Physical Review Research, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevResearch.3.043102	journal	November 2021
The thermodynamic scale of inorganic crystalline metastability Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping Science Advances, Vol. 2, Issue 11 https://doi.org/10.1126/sciadv.1600225	journal	November 2016
The theoretical design of novel stabilized systems Hoffmann, R. Pure and Applied Chemistry, Vol. 28, Issue 2-3 https://doi.org/10.1351/pac197128020181	journal	January 1971

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