Superconductivity in SrB 3 C 3 clathrate

Zhu, Li; Liu, Hanyu; Somayazulu, Maddury; Meng, Yue; Guńka, Piotr A.; Shiell, Thomas B.; Kenney-Benson, Curtis; Chariton, Stella; Prakapenka, Vitali B.; Yoon, Hyeok; Horn, Jarryd A.; Paglione, Johnpierre; Hoffmann, Roald; Cohen, R. E.; Strobel, Timothy A.

doi:10.1103/PhysRevResearch.5.013012

Title: Superconductivity in ${SrB}_{3} C_{3}$ clathrate

Abstract

We predict superconductivity for the carbon–boron clathrate SrB₃C₃ with T_c = 27–43 K for Coulomb pseudopotential (μ*) values between 0.17 and 0.10 using first-principles calculations with conventional electron–phonon coupling. Electrical transport measurements, facilitated by an in situ experimental design compatible with extreme synthesis conditions (> 3000 K at 50 GPa), show nonhysteretic resistivity drops that track the calculated magnitude and pressure dependence of superconductivity for μ* ≈ 0.15, and transport measurements collected under applied magnetic fields indicate superconductivity with an onset T_c of approximately 20 K at 40 GPa. Carbon-based clathrates thus represent a class of superconductors similar to other covalent metals like MgB₂ and doped fullerenes. Carbon clathrates share structures similar to superconducting superhydrides with wide potential for tunable properties, and covalent C–B bonds allow metastable persistence at ambient conditions.

Authors:

Zhu, Li; Liu, Hanyu; Somayazulu, Maddury; Meng, Yue;

; Shiell, Thomas B.; Kenney-Benson, Curtis; Chariton, Stella; Prakapenka, Vitali B.; Yoon, Hyeok; Horn, Jarryd A.; Paglione, Johnpierre; Hoffmann, Roald;

;

Publication Date:: Thu Jan 12 00:00:00 EST 2023

Research Org.:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA); Gordon and Betty Moore Foundation; National Science Foundation (NSF); Polish National Agency for Academic Exchange

OSTI Identifier:: 1908848

Alternate Identifier(s):: OSTI ID: 1923900

Grant/Contract Number:: SC0020683; FG02-94ER14466; AC02-06CH11357; GBMF9071; EAR-1634415; PPN/BEK/2018/1/00035

Resource Type:: Published Article

Journal Name:: Physical Review Research

Additional Journal Information:: Journal Name: Physical Review Research Journal Volume: 5 Journal Issue: 1; Journal ID: ISSN 2643-1564

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; pressure effects; superconducting phase transition; high-temperature superconductors; Density Functional calculations; methods in superconductivity; pressure techniques; resistivity measurements

Citation Formats


                    Zhu, Li, Liu, Hanyu, Somayazulu, Maddury, Meng, Yue, Guńka, Piotr A., Shiell, Thomas B., Kenney-Benson, Curtis, Chariton, Stella, Prakapenka, Vitali B., Yoon, Hyeok, Horn, Jarryd A., Paglione, Johnpierre, Hoffmann, Roald, Cohen, R. E., and Strobel, Timothy A. Superconductivity in SrB 3 C 3 clathrate.  United States: N. p., 2023. 
Web.  doi:10.1103/PhysRevResearch.5.013012.

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                    Zhu, Li, Liu, Hanyu, Somayazulu, Maddury, Meng, Yue, Guńka, Piotr A., Shiell, Thomas B., Kenney-Benson, Curtis, Chariton, Stella, Prakapenka, Vitali B., Yoon, Hyeok, Horn, Jarryd A., Paglione, Johnpierre, Hoffmann, Roald, Cohen, R. E., & Strobel, Timothy A. Superconductivity in SrB 3 C 3 clathrate.  United States.  https://doi.org/10.1103/PhysRevResearch.5.013012

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                    Zhu, Li, Liu, Hanyu, Somayazulu, Maddury, Meng, Yue, Guńka, Piotr A., Shiell, Thomas B., Kenney-Benson, Curtis, Chariton, Stella, Prakapenka, Vitali B., Yoon, Hyeok, Horn, Jarryd A., Paglione, Johnpierre, Hoffmann, Roald, Cohen, R. E., and Strobel, Timothy A. Thu .  
"Superconductivity in SrB 3 C 3 clathrate".  United States.  https://doi.org/10.1103/PhysRevResearch.5.013012.

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@article{osti_1908848,

  title        = {Superconductivity in SrB 3 C 3 clathrate},

  author       = {Zhu, Li and Liu, Hanyu and Somayazulu, Maddury and Meng, Yue and Guńka, Piotr A. and Shiell, Thomas B. and Kenney-Benson, Curtis and Chariton, Stella and Prakapenka, Vitali B. and Yoon, Hyeok and Horn, Jarryd A. and Paglione, Johnpierre and Hoffmann, Roald and Cohen, R. E. and Strobel, Timothy A.},

  abstractNote = {We predict superconductivity for the carbon–boron clathrate SrB3C3 with Tc = 27–43 K for Coulomb pseudopotential (μ*) values between 0.17 and 0.10 using first-principles calculations with conventional electron–phonon coupling. Electrical transport measurements, facilitated by an in situ experimental design compatible with extreme synthesis conditions (> 3000 K at 50 GPa), show nonhysteretic resistivity drops that track the calculated magnitude and pressure dependence of superconductivity for μ* ≈ 0.15, and transport measurements collected under applied magnetic fields indicate superconductivity with an onset Tc of approximately 20 K at 40 GPa. Carbon-based clathrates thus represent a class of superconductors similar to other covalent metals like MgB2 and doped fullerenes. Carbon clathrates share structures similar to superconducting superhydrides with wide potential for tunable properties, and covalent C–B bonds allow metastable persistence at ambient conditions.},

  doi          = {10.1103/PhysRevResearch.5.013012},

  journal      = {Physical Review Research},

  number       = 1,

  volume       = 5,

  place        = {United States},

  year         = {Thu Jan 12 00:00:00 EST 2023},

  month        = {Thu Jan 12 00:00:00 EST 2023}

}

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Title: Superconductivity in SrB 3 C 3 clathrate

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

CALYPSO: A method for crystal structure prediction journal, October 2012

Amorphous Diamond: A High-Pressure Superhard Carbon Allotrope journal, October 2011

Metallic Hydrogen: A High-Temperature Superconductor? journal, December 1968

Superconductivity at 39 K in magnesium diboride journal, March 2001

Superconductivity inLixCsC60fullerides journal, March 1999

Evidence suggesting reentrant superconductivity in a multiphase TlCaBaCuO system journal, August 1994

Tc enhancement of HgBa2Ca2Cu3O8+δ by Tl substitution journal, August 1994

Projector augmented-wave method journal, December 1994

Superconducting Hydrides Under Pressure journal, March 2020

Magnetic behavior of very small superconducting particles journal, September 1964

Transparent, superhard amorphous carbon phase from compressing glassy carbon journal, January 2014

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

The metallization and superconductivity of dense hydrogen sulfide journal, May 2014

Iron-Based Layered Superconductor La[O 1- x F x ]FeAs ( x = 0.05−0.12) with T c = 26 K journal, March 2008

Superconductivity in dense carbon-based materials journal, March 2016

Observation of a reentrant superconducting resistive transition in granular BaPb0.75Bi0.25O3superconductor journal, February 1984

New developments in laser-heated diamond anvil cell with in situ synchrotron x-ray diffraction at High Pressure Collaborative Access Team journal, July 2015

Resistivity of multiphase high‐Tcsuperconductors journal, April 1991

Superconductivity in Hydrogen Dominant Materials: Silane journal, March 2008

Unconventional superconductivity at mesoscopic point contacts on the 3D Dirac semimetal Cd3As2 journal, November 2015

BX90: A new diamond anvil cell design for X-ray diffraction and optical measurements journal, December 2012

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional journal, June 2016

Electron-phonon coupling in halogen-doped carbon clathrates from first principles journal, November 2006

Temperature and Purity Dependence of the Superconducting Critical Field, H c 2 . II journal, July 1966

Superhard and superconducting structures of BC5 journal, July 2010

Superconductivity at 100 K in dense SiH4(H2)2 predicted by first principles journal, August 2010

Superconducting group-IV semiconductors journal, May 2009

Interplay of superconductivity and structural phase transition in the clathrateBa6Ge25 journal, November 2004

Linear temperature dependence of the upper critical field across the dome of the LaAlO3−SrTiO3 interface superconductor journal, August 2018

Properties of strong-coupled superconductors journal, December 1988

Iron-Based Layered Superconductor: LaOFeP journal, August 2006

Route to high- T c superconductivity via CH 4 -intercalated H 3 S hydride perovskites journal, April 2020

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Hydrogen Pentagraphenelike Structure Stabilized by Hafnium: A High-Temperature Conventional Superconductor journal, November 2020

Pressure-Induced Unconventional Superconducting Phase in the Topological Insulator Bi 2 Se 3 journal, August 2013

Observation of superconductivity in hydrogen sulfide from nuclear resonant scattering journal, March 2016

The percolation limit and weak link effects on the superconducting phase transition in high temperature superconductors journal, June 1990

Pressure-induced decomposition of solid hydrogen sulfide journal, May 2015

Crystal structure of theclathrate-II,Ba16Ga32Sn1o4 journal, April 1998

Possible high-temperature superconductivity in hole-doped MgB 2 C 2 journal, September 2003

Superconductivity at 250 K in lanthanum hydride under high pressures journal, May 2019

Phase stability and superconductivity of lead hydrides at high pressure journal, January 2021

Critical temperature and upper critical field of Li 2 Pd 3−x Cu x B (x=0.0, 0.1, 0.2) superconductors journal, April 2017

Carbon-boron clathrates as a new class of sp 3 -bonded framework materials journal, January 2020

Superconductivity ofMgB2under ultrahigh pressure: A first-principles study journal, September 2009

Semiconducting Ge clathrates: Promising candidates for thermoelectric applications journal, July 1998

A guest-free germanium clathrate journal, September 2006

Transition Temperature of Strong-Coupled Superconductors journal, March 1968

Electrical properties of rare earth diborodicarbides (RB2C2-type layer compounds) journal, March 1982

Increased resistance below the superconducting transition in granular Sm1.83Ce0.17CuO4− compounds journal, October 1997

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials journal, April 2020

Room-temperature superconductivity in a carbonaceous sulfur hydride journal, October 2020

High-temperature conventional superconductivity in the boron-carbon system: Material trends journal, July 2020

Crystal structure prediction via particle-swarm optimization journal, September 2010

Path to high- Tc superconductivity via Rb substitution of guest metal atoms in the SrB3C3 clathrate journal, March 2022

Electron-phonon interaction in hole-dopedMgB2C2 journal, July 2005

Superconductivity in the Ba 24 Si 100 cubic clathrate with sp 2 and sp 3 silicon bondings journal, July 2005

Clathrate Structure of Silicon Na8Si46 and NaxSi136 (x < 11) journal, December 1965

Structural Principles of Semiconducting Group 14 Clathrate Frameworks journal, March 2011

Hydrogen Dominant Metallic Alloys: High Temperature Superconductors? journal, May 2004

Pressure calibration of diamond anvil Raman gauge to 310GPa journal, August 2006

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Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions journal, January 1986

Crystal and electronic structure of superhard BC 5 : First-principles structural optimizations journal, September 2009

Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity journal, September 2017

Evidence of upper-critical-field enhancement inK3C60powders journal, September 1992

Strongly Constrained and Appropriately Normed Semilocal Density Functional journal, July 2015

High pressure–high temperature equations of state of neon and diamond journal, March 2008

Mechanism of superconductivity in the polyhedral-network compound Ba8Si46 journal, September 2003

High Pressure Stabilization and Emergent Forms of PbH 4 journal, July 2011

Transition temperature of strong-coupled superconductors reanalyzed journal, August 1975

Title: Superconductivity in ${SrB}_{3} C_{3}$ clathrate

Generalized Gradient Approximation Made Simple
journal, October 1996

CALYPSO: A method for crystal structure prediction
journal, October 2012

Amorphous Diamond: A High-Pressure Superhard Carbon Allotrope
journal, October 2011

Metallic Hydrogen: A High-Temperature Superconductor?
journal, December 1968

Superconductivity at 39 K in magnesium diboride
journal, March 2001

Superconductivity inLixCsC60fullerides
journal, March 1999

Evidence suggesting reentrant superconductivity in a multiphase TlCaBaCuO system
journal, August 1994

Tc enhancement of HgBa2Ca2Cu3O8+δ by Tl substitution
journal, August 1994

Projector augmented-wave method
journal, December 1994

Superconducting Hydrides Under Pressure
journal, March 2020

Magnetic behavior of very small superconducting particles
journal, September 1964

Transparent, superhard amorphous carbon phase from compressing glassy carbon
journal, January 2014

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

The metallization and superconductivity of dense hydrogen sulfide
journal, May 2014

Iron-Based Layered Superconductor La[O _1- _x F _x ]FeAs ( x = 0.05−0.12) with T _c = 26 K
journal, March 2008

Superconductivity in dense carbon-based materials
journal, March 2016

Observation of a reentrant superconducting resistive transition in granular BaPb0.75Bi0.25O3superconductor
journal, February 1984

New developments in laser-heated diamond anvil cell with in situ synchrotron x-ray diffraction at High Pressure Collaborative Access Team
journal, July 2015

Resistivity of multiphase high‐T_csuperconductors
journal, April 1991

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journal, March 2008

Unconventional superconductivity at mesoscopic point contacts on the 3D Dirac semimetal Cd3As2
journal, November 2015

BX90: A new diamond anvil cell design for X-ray diffraction and optical measurements
journal, December 2012

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journal, June 2016

Electron-phonon coupling in halogen-doped carbon clathrates from first principles
journal, November 2006

Temperature and Purity Dependence of the Superconducting Critical Field, $H_{c 2}$ . II
journal, July 1966

Superhard and superconducting structures of BC5
journal, July 2010

Superconductivity at 100 K in dense SiH4(H2)2 predicted by first principles
journal, August 2010

Superconducting group-IV semiconductors
journal, May 2009

Interplay of superconductivity and structural phase transition in the clathrateBa6Ge25
journal, November 2004

Linear temperature dependence of the upper critical field across the dome of the LaAlO3−SrTiO3 interface superconductor
journal, August 2018

Properties of strong-coupled superconductors
journal, December 1988

Iron-Based Layered Superconductor: LaOFeP
journal, August 2006

Route to high- $T_{c}$ superconductivity via ${CH}_{4}$ -intercalated $H_{3} S$ hydride perovskites
journal, April 2020

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Hydrogen Pentagraphenelike Structure Stabilized by Hafnium: A High-Temperature Conventional Superconductor
journal, November 2020

Pressure-Induced Unconventional Superconducting Phase in the Topological Insulator ${Bi}_{2} {Se}_{3}$
journal, August 2013

Observation of superconductivity in hydrogen sulfide from nuclear resonant scattering
journal, March 2016

The percolation limit and weak link effects on the superconducting phase transition in high temperature superconductors
journal, June 1990

Pressure-induced decomposition of solid hydrogen sulfide
journal, May 2015

Crystal structure of theclathrate-II,Ba16Ga32Sn1o4
journal, April 1998

Possible high-temperature superconductivity in hole-doped MgB ₂ C ₂
journal, September 2003

Superconductivity at 250 K in lanthanum hydride under high pressures
journal, May 2019

Phase stability and superconductivity of lead hydrides at high pressure
journal, January 2021

Critical temperature and upper critical field of Li 2 Pd 3−x Cu x B (x=0.0, 0.1, 0.2) superconductors
journal, April 2017

Carbon-boron clathrates as a new class of sp ³ -bonded framework materials
journal, January 2020

Superconductivity ofMgB2under ultrahigh pressure: A first-principles study
journal, September 2009

Semiconducting Ge clathrates: Promising candidates for thermoelectric applications
journal, July 1998

A guest-free germanium clathrate
journal, September 2006

Transition Temperature of Strong-Coupled Superconductors
journal, March 1968

Electrical properties of rare earth diborodicarbides (RB2C2-type layer compounds)
journal, March 1982

Increased resistance below the superconducting transition in granular Sm1.83Ce0.17CuO4− compounds
journal, October 1997

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials
journal, April 2020

Room-temperature superconductivity in a carbonaceous sulfur hydride
journal, October 2020

High-temperature conventional superconductivity in the boron-carbon system: Material trends
journal, July 2020

Crystal structure prediction via particle-swarm optimization
journal, September 2010

Path to high- Tc superconductivity via Rb substitution of guest metal atoms in the SrB3C3 clathrate
journal, March 2022

Electron-phonon interaction in hole-dopedMgB2C2
journal, July 2005

Superconductivity in the Ba ₂₄ Si ₁₀₀ cubic clathrate with sp ² and sp ³ silicon bondings
journal, July 2005

Clathrate Structure of Silicon Na8Si46 and NaxSi136 (x < 11)
journal, December 1965

Structural Principles of Semiconducting Group 14 Clathrate Frameworks
journal, March 2011

Hydrogen Dominant Metallic Alloys: High Temperature Superconductors?
journal, May 2004

Pressure calibration of diamond anvil Raman gauge to 310GPa
journal, August 2006

High-temperature superconductivity in ${SrB}_{3} C_{3}$ and ${BaB}_{3} C_{3}$ predicted from first-principles anisotropic Migdal-Eliashberg theory
journal, April 2021

Superconductive sodalite-like clathrate calcium hydride at high pressures
journal, April 2012

Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity
journal, November 2014

Computational discovery of a dynamically stable cubic ${SH}_{3}$ -like high-temperature superconductor at 100 GPa via ${CH}_{4}$ intercalation
journal, May 2020

Superconductivity in iron compounds
journal, December 2011

Route to a Superconducting Phase above Room Temperature in Electron-Doped Hydride Compounds under High Pressure
journal, August 2019

Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions
journal, January 1986

Crystal and electronic structure of superhard ${BC}_{5}$ : First-principles structural optimizations
journal, September 2009

Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity
journal, September 2017

Evidence of upper-critical-field enhancement inK3C60powders
journal, September 1992

Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015

High pressure–high temperature equations of state of neon and diamond
journal, March 2008

Mechanism of superconductivity in the polyhedral-network compound Ba8Si46
journal, September 2003

High Pressure Stabilization and Emergent Forms of ${PbH}_{4}$
journal, July 2011

Transition temperature of strong-coupled superconductors reanalyzed
journal, August 1975

Temperature and Purity Dependence of the Superconducting Critical Field, $H_{c 2}$ . III. Electron Spin and Spin-Orbit Effects
journal, July 1966

Possible highT c superconductivity in the Ba?La?Cu?O system
journal, June 1986