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Ultrahigh-pressure isostructural electronic transitions in hydrogen

Journal Article · · Nature (London)
 [1];  [2];  [3];  [4];  [5];  [5];  [5];  [6];  [6];  [7];  [4];  [8];  [8];  [3];  [3];  [6];  [4];  [9];  [6]
  1. Center for High Pressure Science and Technology Advanced Research, Beijing (China); Carnegie Institution of Washington, Argonne, IL (United States)
  2. Center for High Pressure Science and Technology Advanced Research, Beijing (China); Florida International Univ., Miami, FL (United States)
  3. Argonne National Lab. (ANL), Argonne, IL (United States)
  4. Carnegie Institution of Washington, Argonne, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
  5. Uppsala Univ., Uppsala (Sweden)
  6. Center for High Pressure Science and Technology Advanced Research, Beijing (China)
  7. Carnegie Institution of Washington, Argonne, IL (United States); DAC Tools LLC, Naperville, IL (United States)
  8. Univ. of Chicago, Chicago, IL (United States)
  9. Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)

High-pressure transitions are thought to modify hydrogen molecules to a molecular metallic solid and finally to an atomic metal, which is predicted to have exotic physical properties and the topology of a two-component (electron and proton) superconducting superfluid condensate. Therefore, understanding such transitions remains an important objective in condensed matter physics. However, measurements of the crystal structure of solid hydrogen, which provides crucial information about the metallization of hydrogen under compression, are lacking for most high-pressure phases, owing to the considerable technical challenges involved in X-ray and neutron diffraction measurements under extreme conditions. Here we present a single-crystal X-ray diffraction study of solid hydrogen at pressures of up to 254 gigapascals that reveals the crystallographic nature of the transitions from phase I to phases III and IV. Under compression, hydrogen molecules remain in the hexagonal close packed (hcp) crystal lattice structure, accompanied by a monotonic increase in anisotropy. In addition, the pressure-dependent decrease of the unit cell volume exhibits a slope change when entering phase IV, suggesting a second-order isostructural phase transition. Furthermore, our results indicate that the precursor to the exotic two-component atomic hydrogen may consist of electronic transitions caused by a highly distorted hcp Brillouin zone and molecular-symmetry breaking.

Research Organization:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); Swedish Research Council; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division, Midwest Integrated Center for Computational Materials (MICCoM); National Science Foundation (NSF)
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1567058
Journal Information:
Nature (London), Journal Name: Nature (London) Journal Issue: 7775 Vol. 573; ISSN 0028-0836
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

References (58)

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions journal August 2014
Quasi-hydrostatic compression of magnesium oxide to 52 GPa: Implications for the pressure-volume-temperature equation of state journal January 2001
X-ray diffraction and equation of state of hydrogen at megabar pressures journal October 1996
A superconductor to superfluid phase transition in liquid metallic hydrogen journal October 2004
A quantum fluid of metallic hydrogen suggested by first-principles calculations journal October 2004
Evidence for a new phase of dense hydrogen above 325 gigapascals journal January 2016
Conductive dense hydrogen journal November 2011
Structure of phase III of solid hydrogen journal May 2007
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal February 2020
On the Possibility of a Metallic Modification of Hydrogen journal December 1935
Anharmonicity and the equation of state for gold journal February 1989
Room-temperature structures of solid hydrogen at high pressures journal August 2012
The laser micro-machining system for diamond anvil cell experiments and general precision machining applications at the High Pressure Collaborative Access Team journal July 2015
Multimode scanning X-ray diffraction microscopy for diamond anvil cell experiments journal February 2019
Nanoprobe measurements of materials at megabar pressures journal March 2010
Beyond sixfold coordinated Si in SiO 2 glass at ultrahigh pressures journal September 2017
Spectroscopic studies of the vibrational and electronic properties of solid hydrogen to 285 GPa journal November 2001
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration journal May 2015
Topological transitions of the Fermi surface of osmium under pressure: an LDA+DMFT study journal March 2017
Pressure calibration of diamond anvil Raman gauge to 410 GPa journal March 2010
Raman scattering and X-ray diffraction studies on phase III of solid hydrogen journal October 2017
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Special points for Brillouin-zone integrations journal June 1976
Single-crystal x-ray diffraction of n - H 2 at high pressure journal September 1987
Ab initiomolecular dynamics for liquid metals journal January 1993
Projector augmented-wave method journal December 1994
Raman excitations and orientational ordering in deuterium at high pressure journal December 1996
Evidence from x-ray diffraction of orientational ordering in phase III of solid hydrogen at pressures up to 183 GPa journal August 2010
Density functional theory study of phase IV of solid hydrogen journal June 2012
Proton tunneling in phase IV of hydrogen and deuterium journal December 2012
Electronic topological transition and noncollinear magnetism in compressed hcp Co journal October 2015
Hexagonal structure of phase III of solid hydrogen journal October 2016
Simple thermodynamic model for the hydrogen phase diagram journal March 2017
Anisotropic distortion and Lifshitz transition in α -Hf under pressure journal March 2017
Mixed Molecular and Atomic Phase of Dense Hydrogen journal March 2012
Importance of Correlation Effects in hcp Iron Revealed by a Pressure-Induced Electronic Topological Transition journal March 2013
High-Pressure Behavior of Hydrogen and Deuterium at Low Temperatures journal August 2017
Structure and Metallicity of Phase V of Hydrogen journal June 2018
Reactivity of Hydrogen-Helium and Hydrogen-Nitrogen Mixtures at High Pressures journal November 2018
Phase Transition in Solid Molecular Hydrogen at Ultrahigh Pressures journal August 1988
Orientational phase transitions in hydrogen at megabar pressures journal April 1990
Generalized Gradient Approximation Made Simple journal October 1996
Quantum and Classical Orientational Ordering in Solid Hydrogen journal February 1997
Ultrahigh-pressure transitions in solid hydrogen journal April 1994
The properties of hydrogen and helium under extreme conditions journal November 2012
Solids, liquids, and gases under high pressure journal March 2018
Fityk : a general-purpose peak fitting program journal September 2010
EosFit7-GUI : a new graphical user interface for equation of state calculations, analyses and teaching journal June 2016
Synchrotron X-ray Diffraction Measurements of Single-Crystal Hydrogen to 26.5 Gigapascals journal March 1988
Structure and metallicity of phase V of hydrogen text January 2018
Hexagonal structure of phase III of solid hydrogen text January 2016
Reactivity of Hydrogen-Helium and Hydrogen-Nitrogen Mixtures at High Pressures text January 2018
Density functional theory study of phase IV of solid hydrogen text January 2012
Room-Temperature Structures of Solid Hydrogen at High Pressures text January 2012
Electronic topological transition and non-collinear magnetism in compressed hcp Co text January 2015
A simple thermodynamic model for the hydrogen phase diagram text January 2017
A superconductor to superfluid phase transition in liquid metallic hydrogen text January 2004
Quantum and Classical Orientational Ordering in Solid Hydrogen text January 1996

Cited By (5)

Synchrotron infrared spectroscopic evidence of the probable transition to metal hydrogen journal January 2020
Intermolecular coupling and fluxional behavior of hydrogen in phase IV journal December 2019
Quadrupole arrangements and the ground state of solid hydrogen journal January 2020
Compression behavior of dense H 2 − He mixtures up to 160 GPa journal June 2020
Intermolecular coupling and fluxional behavior of hydrogen in phase IV text January 2019

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