Crystal Structure and Superconductivity of PH 3 at High Pressures

Liu, Hanyu; Li, Yinwei; Gao, Guoying; Tse, John S.; Naumov, Ivan I.

doi:10.1021/acs.jpcc.5b12009

Title: Crystal Structure and Superconductivity of PH ₃ at High Pressures

Abstract

Here, we performed systematic structure search on solid PH₃ at high pressures using particle swarm optimization method. Furthermore, at 100-200 GPa, the search led to two structures consisting of P-P bonds that different from these predicted for H₂S. Phonon and electron-phonon calculations indicate both structures are dynamically stable and superconductive. Particularly, the estimated critical temperature for the monoclinic (C2/m) phase of 83 K at 200 GPa is in excellent agreement with a recent experimental report.

Authors:

Liu, Hanyu ^[1]; Li, Yinwei ^[2]; Gao, Guoying ^[3]; Tse, John S. ^[4]; Naumov, Ivan I. ^[5]

Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.; Univ. of Saskatchewan, Saskatoon, SK (Canada). Dept. of Physics and Engineering Physics
Jiangsu Normal Univ. Xuzhou (China). School of Physics and Electronic Engineering
Yanshan Univ., Qinhuangdao (China). State Key Lab. of Metastable Materials Science and Technology
Univ. of Saskatchewan, Saskatoon, SK (Canada). Dept. of Physics and Engineering Physics; Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials
Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.

Publication Date:: Wed Jan 20 00:00:00 EST 2016

Research Org.:: Carnegie Inst. of Science, 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:: 1364597

Grant/Contract Number:: NA0002006; SC0001057

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 120; Journal Issue: 6; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Liu, Hanyu, Li, Yinwei, Gao, Guoying, Tse, John S., and Naumov, Ivan I. Crystal Structure and Superconductivity of PH 3 at High Pressures.  United States: N. p., 2016. 
Web.  doi:10.1021/acs.jpcc.5b12009.

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                    Liu, Hanyu, Li, Yinwei, Gao, Guoying, Tse, John S., & Naumov, Ivan I. Crystal Structure and Superconductivity of PH 3 at High Pressures.  United States.  https://doi.org/10.1021/acs.jpcc.5b12009

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                    Liu, Hanyu, Li, Yinwei, Gao, Guoying, Tse, John S., and Naumov, Ivan I. Wed .  
"Crystal Structure and Superconductivity of PH 3 at High Pressures".  United States.  https://doi.org/10.1021/acs.jpcc.5b12009.  https://www.osti.gov/servlets/purl/1364597.

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@article{osti_1364597,

  title        = {Crystal Structure and Superconductivity of PH 3 at High Pressures},

  author       = {Liu, Hanyu and Li, Yinwei and Gao, Guoying and Tse, John S. and Naumov, Ivan I.},

  abstractNote = {Here, we performed systematic structure search on solid PH3 at high pressures using particle swarm optimization method. Furthermore, at 100-200 GPa, the search led to two structures consisting of P-P bonds that different from these predicted for H2S. Phonon and electron-phonon calculations indicate both structures are dynamically stable and superconductive. Particularly, the estimated critical temperature for the monoclinic (C2/m) phase of 83 K at 200 GPa is in excellent agreement with a recent experimental report.},

  doi          = {10.1021/acs.jpcc.5b12009},

  journal      = {Journal of Physical Chemistry. C},

  number       = 6,

  volume       = 120,

  place        = {United States},

  year         = {Wed Jan 20 00:00:00 EST 2016},

  month        = {Wed Jan 20 00:00:00 EST 2016}

}

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Works referencing / citing this record:

Materials discovery at high pressures
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Zhang, Lijun; Wang, Yanchao; Lv, Jian
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Superconductivity in tin selenide under pressure
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Effect of covalent bonding on the superconducting critical temperature of the H-S-Se system
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Stoichiometric evolutions of PH3 under high pressure: implication for high-Tc superconducting hydrides
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Title: Crystal Structure and Superconductivity of PH 3 at High Pressures

Abstract

Citation Formats

Microscopic Theory of Superconductivity journal, April 1957

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

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

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

Novel Cooperative Interactions and Structural Ordering in H 2 S − H 2 journal, December 2011

Superconductivity in Hydrogen Dominant Materials: Silane journal, March 2008

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

Pressure-stabilized superconductive yttrium hydrides journal, May 2015

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

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

High pressure chemistry in the H2-SiH4 system journal, August 2009

Superconducting High Pressure Phase of Germane journal, September 2008

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

Superconductivity above 130 K in the Hg–Ba–Ca–Cu–O system journal, May 1993

Metallization and Superconductivity in the Hydrogen-Rich Ionic Salt BaReH 9 journal, August 2015

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

Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system journal, August 2015

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

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

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

Pressure stabilization of long-missing bare C 6 hexagonal rings in binary sesquicarbides journal, January 2014

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

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

Predicted Novel High-Pressure Phases of Lithium journal, January 2011

Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide journal, March 2015

Generalized Gradient Approximation Made Simple journal, October 1996

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

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

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

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

Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems journal, June 2004

Crystal structure prediction using the minima hopping method journal, December 2010

Materials discovery at high pressures journal, February 2017

Theoretical study of stability and superconductivity of ScH n ( n = 4 – 8 ) at high pressure journal, September 2017

Superconductivity in tin selenide under pressure journal, November 2019

Effect of covalent bonding on the superconducting critical temperature of the H-S-Se system journal, November 2018

Stoichiometric evolutions of PH3 under high pressure: implication for high-Tc superconducting hydrides journal, January 2019

Band structure and electron-phonon coupling in H 3 S : A tight-binding model journal, August 2016

Unravelling decomposition products of phosphine under high pressure journal, January 2018

Predicted Pressure-Induced Superconducting Transition in Electride Li 6 P journal, March 2019

Ternary superconducting cophosphorus hydrides stabilized via lithium journal, October 2019

Materials informatics based on evolutionary algorithms: Application to search for superconducting hydrogen compounds journal, November 2019

Potential high- T c superconducting lanthanum and yttrium hydrides at high pressure journal, June 2017

The Structure and Properties of Magnesium-Phosphorus Compounds Under Pressure journal, July 2018

Unusual sulfur isotope effect and extremely high critical temperature in H3S superconductor journal, April 2018

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Title: Crystal Structure and Superconductivity of PH ₃ at High Pressures

Microscopic Theory of Superconductivity
journal, April 1957

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

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

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

Novel Cooperative Interactions and Structural Ordering in $H_{2} S − H_{2}$
journal, December 2011

Superconductivity in Hydrogen Dominant Materials: Silane
journal, March 2008

Superconducting Behavior in Compressed Solid ${SiH}_{4}$ with a Layered Structure
journal, August 2008

Pressure-stabilized superconductive yttrium hydrides
journal, May 2015

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

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

High pressure chemistry in the H2-SiH4 system
journal, August 2009

Superconducting High Pressure Phase of Germane
journal, September 2008

Novel Superconductivity in Metallic ${SnH}_{4}$ under High Pressure
journal, March 2007

Superconductivity above 130 K in the Hg–Ba–Ca–Cu–O system
journal, May 1993

Metallization and Superconductivity in the Hydrogen-Rich Ionic Salt BaReH ₉
journal, August 2015

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

Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
journal, August 2015

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

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

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

Pressure stabilization of long-missing bare C ₆ hexagonal rings in binary sesquicarbides
journal, January 2014

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

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

Predicted Novel High-Pressure Phases of Lithium
journal, January 2011

Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide
journal, March 2015

Generalized Gradient Approximation Made Simple
journal, October 1996

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

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

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

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

Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
journal, June 2004

Crystal structure prediction using the minima hopping method
journal, December 2010

Materials discovery at high pressures
journal, February 2017

Theoretical study of stability and superconductivity of ${ScH}_{n}$ ( $n = 4 - 8$ ) at high pressure
journal, September 2017

Superconductivity in tin selenide under pressure
journal, November 2019

Effect of covalent bonding on the superconducting critical temperature of the H-S-Se system
journal, November 2018

Stoichiometric evolutions of PH3 under high pressure: implication for high-Tc superconducting hydrides
journal, January 2019

Band structure and electron-phonon coupling in $H_{3} S$ : A tight-binding model
journal, August 2016

Unravelling decomposition products of phosphine under high pressure
journal, January 2018

Predicted Pressure-Induced Superconducting Transition in Electride ${Li}_{6} P$
journal, March 2019

Ternary superconducting cophosphorus hydrides stabilized via lithium
journal, October 2019

Materials informatics based on evolutionary algorithms: Application to search for superconducting hydrogen compounds
journal, November 2019

Potential high- T _c superconducting lanthanum and yttrium hydrides at high pressure
journal, June 2017

The Structure and Properties of Magnesium-Phosphorus Compounds Under Pressure
journal, July 2018

Unusual sulfur isotope effect and extremely high critical temperature in H3S superconductor
journal, April 2018

Mechanism for the Structural Transformation to the Modulated Superconducting Phase of Compressed Hydrogen Sulfide
journal, March 2019