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Title: Potential high- T c superconducting lanthanum and yttrium hydrides at high pressure

Abstract

A systematic structure search in the La–H and Y–H systems under pressure reveals some hydrogen-rich structures with intriguing electronic properties. For example, LaH 10 is found to adopt a sodalite-like face-centered cubic (fcc) structure, stable above 200 GPa, and LaH 8 a C 2/ m space group structure. Phonon calculations indicate both are dynamically stable; electron phonon calculations coupled to Bardeen–Cooper–Schrieffer (BCS) arguments indicate they might be high- T c superconductors. In particular, the superconducting transition temperature T c calculated for LaH 10 is 274–286 K at 210 GPa. Similar calculations for the Y–H system predict stability of the sodalite-like fcc YH 10 and a T c above room temperature, reaching 305–326 K at 250 GPa. The study suggests that dense hydrides consisting of these and related hydrogen polyhedral networks may represent new classes of potential very high-temperature superconductors.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Carnegie Inst. of Washington, Washington, DC (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1367773
Alternate Identifier(s):
OSTI ID: 1465964
Grant/Contract Number:  
SC0001057; NA0002006
Resource Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 114 Journal Issue: 27; Journal ID: ISSN 0027-8424
Publisher:
Proceedings of the National Academy of Sciences
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; high pressure; superconductivity; hydrides; structure search

Citation Formats

Liu, Hanyu, Naumov, Ivan I., Hoffmann, Roald, Ashcroft, N. W., and Hemley, Russell J. Potential high- T c superconducting lanthanum and yttrium hydrides at high pressure. United States: N. p., 2017. Web. doi:10.1073/pnas.1704505114.
Liu, Hanyu, Naumov, Ivan I., Hoffmann, Roald, Ashcroft, N. W., & Hemley, Russell J. Potential high- T c superconducting lanthanum and yttrium hydrides at high pressure. United States. doi:10.1073/pnas.1704505114.
Liu, Hanyu, Naumov, Ivan I., Hoffmann, Roald, Ashcroft, N. W., and Hemley, Russell J. Mon . "Potential high- T c superconducting lanthanum and yttrium hydrides at high pressure". United States. doi:10.1073/pnas.1704505114.
@article{osti_1367773,
title = {Potential high- T c superconducting lanthanum and yttrium hydrides at high pressure},
author = {Liu, Hanyu and Naumov, Ivan I. and Hoffmann, Roald and Ashcroft, N. W. and Hemley, Russell J.},
abstractNote = {A systematic structure search in the La–H and Y–H systems under pressure reveals some hydrogen-rich structures with intriguing electronic properties. For example, LaH 10 is found to adopt a sodalite-like face-centered cubic (fcc) structure, stable above 200 GPa, and LaH 8 a C 2/ m space group structure. Phonon calculations indicate both are dynamically stable; electron phonon calculations coupled to Bardeen–Cooper–Schrieffer (BCS) arguments indicate they might be high- T c superconductors. In particular, the superconducting transition temperature T c calculated for LaH 10 is 274–286 K at 210 GPa. Similar calculations for the Y–H system predict stability of the sodalite-like fcc YH 10 and a T c above room temperature, reaching 305–326 K at 250 GPa. The study suggests that dense hydrides consisting of these and related hydrogen polyhedral networks may represent new classes of potential very high-temperature superconductors.},
doi = {10.1073/pnas.1704505114},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 27,
volume = 114,
place = {United States},
year = {2017},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1073/pnas.1704505114

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Cited by: 8 works
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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
  • DOI: 10.1103/PhysRevLett.77.3865

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


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


Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
journal, January 2016


Effect of pressure on the superconducting T c of lanthanum
journal, April 1996

  • Tissen, V. G.; Ponyatovskii, E. G.; Nefedova, M. V.
  • Physical Review B, Vol. 53, Issue 13
  • DOI: 10.1103/PhysRevB.53.8238

Microscopic Theory of Superconductivity
journal, April 1957


Pressure-stabilized superconductive yttrium hydrides
journal, May 2015

  • Li, Yinwei; Hao, Jian; Liu, Hanyu
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep09948

McMillan's equation and the Tc of superconductors
journal, April 1972


Caesium in high oxidation states and as a p-block element
journal, September 2013


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

  • Li, Yinwei; Hao, Jian; Liu, Hanyu
  • The Journal of Chemical Physics, Vol. 140, Issue 17
  • DOI: 10.1063/1.4874158

Ground-State Structures of Atomic Metallic Hydrogen
journal, April 2011


WH n under pressure
journal, March 2012

  • Zaleski-Ejgierd, Patryk; Labet, Vanessa; Strobel, Timothy A.
  • Journal of Physics: Condensed Matter, Vol. 24, Issue 15
  • DOI: 10.1088/0953-8984/24/15/155701

Dense Hydrocarbon Structures at Megabar Pressures
journal, October 2016

  • Liu, Hanyu; Naumov, Ivan I.; Hemley, Russell J.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 20
  • DOI: 10.1021/acs.jpclett.6b02001

Dissociation products and structures of solid H 2 S at strong compression
journal, January 2016


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


Superconductivity in Hydrogen Dominant Materials: Silane
journal, March 2008


Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
journal, August 1993

  • Dronskowski, Richard; Bloechl, Peter E.
  • The Journal of Physical Chemistry, Vol. 97, Issue 33
  • DOI: 10.1021/j100135a014

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


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
  • DOI: 10.1073/pnas.1118168109

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
  • DOI: 10.1038/srep06968

Novel Superconductivity in Metallic SnH 4 under High Pressure
journal, March 2007


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
  • DOI: 10.1039/C5RA11459D

Effect of Lattice Disorder on the Superconducting Transition Temperature
journal, October 1968


High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor
journal, April 2015


Electronic structure and superconducting properties of lanthanum
journal, December 2008

  • Nixon, Lane W.; Papaconstantopoulos, D. A.; Mehl, Michael J.
  • Physical Review B, Vol. 78, Issue 21
  • DOI: 10.1103/PhysRevB.78.214510

Crystal structures and dynamical properties of dense CO 2
journal, September 2016

  • Yong, Xue; Liu, Hanyu; Wu, Min
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 40
  • DOI: 10.1073/pnas.1601254113

Synthesis of sodium polyhydrides at high pressures
journal, July 2016

  • Struzhkin, Viktor V.; Kim, Duck Young; Stavrou, Elissaios
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms12267

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

  • Li, Y.; Gao, G.; Xie, Y.
  • Proceedings of the National Academy of Sciences, Vol. 107, Issue 36
  • DOI: 10.1073/pnas.1007354107

Crystal Structure and Superconductivity of PH 3 at High Pressures
journal, February 2016

  • Liu, Hanyu; Li, Yinwei; Gao, Guoying
  • The Journal of Physical Chemistry C, Vol. 120, Issue 6
  • DOI: 10.1021/acs.jpcc.5b12009

Reactions of xenon with iron and nickel are predicted in the Earth's inner core
journal, April 2014

  • Zhu, Li; Liu, Hanyu; Pickard, Chris J.
  • Nature Chemistry, Vol. 6, Issue 7
  • DOI: 10.1038/nchem.1925

Anisotropic Thermal Expansion of SiO 2 and AlPO 4 Clathrasils with the AST-Type Structure
journal, March 2010

  • Amri, Mahrez; Clarkson, Guy J.; Walton, Richard I.
  • The Journal of Physical Chemistry C, Vol. 114, Issue 14
  • DOI: 10.1021/jp100368e

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


Predicted Formation of Superconducting Platinum-Hydride Crystals under Pressure in the Presence of Molecular Hydrogen
journal, September 2011


Cubic H 3 S around 200 GPa: An atomic hydrogen superconductor stabilized by sulfur
journal, May 2015


A little bit of lithium does a lot for hydrogen
journal, October 2009

  • Zurek, E.; Hoffmann, R.; Ashcroft, N. W.
  • Proceedings of the National Academy of Sciences, Vol. 106, Issue 42
  • DOI: 10.1073/pnas.0908262106

Superconductivity at 17 K in yttrium metal under nearly hydrostatic pressures up to 89 GPa
journal, March 2006


Substitutional Alloy of Bi and Te at High Pressure
journal, April 2011


Tellurium Hydrides at High Pressures: High-Temperature Superconductors
journal, February 2016


Superconducting High Pressure Phase of Germane
journal, September 2008


Superconducting Behavior in Compressed Solid SiH 4 with a Layered Structure
journal, August 2008


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
  • DOI: 10.1038/nature14964

Predicted High-Temperature Superconducting State in the Hydrogen-Dense Transition-Metal Hydride YH 3 at 40 K and 17.7 GPa
journal, August 2009


Quasi-Molecular and Atomic Phases of Dense Solid Hydrogen
journal, April 2012

  • Liu, Hanyu; Wang, Hui; Ma, Yanming
  • The Journal of Physical Chemistry C, Vol. 116, Issue 16
  • DOI: 10.1021/jp301596v

Phonons and superconductivity in fcc and dhcp lanthanum
journal, April 2010


Superconducting High-Pressure Phases Composed of Hydrogen and Iodine
journal, September 2015


Structural phase transitions in yttrium under ultrahigh pressures
journal, August 2012


Decomposition Products of Phosphine Under Pressure: PH 2 Stable and Superconducting?
journal, February 2016

  • Shamp, Andrew; Terpstra, Tyson; Bi, Tiange
  • Journal of the American Chemical Society, Vol. 138, Issue 6
  • DOI: 10.1021/jacs.5b10180

Theoretical study of the ground-state structures and properties of niobium hydrides under pressure
journal, November 2013


High-pressure study of silane to 150 GPa
journal, April 2011

  • Strobel, Timothy A.; Goncharov, Alexander F.; Seagle, Christopher T.
  • Physical Review B, Vol. 83, Issue 14
  • DOI: 10.1103/PhysRevB.83.144102

Crystal structure of the superconducting phase of sulfur hydride
journal, May 2016

  • Einaga, Mari; Sakata, Masafumi; Ishikawa, Takahiro
  • Nature Physics, Vol. 12, Issue 9
  • DOI: 10.1038/nphys3760

Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability
journal, May 2016


Two-dimensional boron–nitrogen–carbon monolayers with tunable direct band gaps
journal, January 2015

  • Zhang, Miao; Gao, Guoying; Kutana, Alex
  • Nanoscale, Vol. 7, Issue 28
  • DOI: 10.1039/C5NR03344F

Structures and Potential Superconductivity in SiH 4 at High Pressure: En Route to “Metallic Hydrogen”
journal, January 2006