skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Emergence of topological electronic phases in elemental lithium under pressure

Abstract

Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with increasing density. Using first-principles calculations, we demonstrate that some predicted high-pressure phases of elemental Li also host topological electronic structures. Beginning at 80 GPa and coincident with a transition to the previously predicted Pbca phase, we find Li to be a Dirac nodal line semimetal. We further calculate that Li retains linearly dispersing energy bands near the Fermi energy in subsequent predicted higher-pressure phases and that it exhibits a Lifshitz transition between two Cmca phases at 220 GPa. The Fd 3 ¯ m phase at 500 GPa forms buckled honeycomb layers that give rise to a Dirac crossing 1 eV below the Fermi energy. The well-isolated topological nodes near the Fermi level in these phases result from increasing p-orbital character with density at the Fermi level, itself a consequence of rising 1s core wavefunction overlap, and a preference for nonsymmorphic symmetries in the crystal structures favored at these pressures. Our results provide evidence that under pressure, bulk 3D materials with light elements, or even pure elemental systems, can undergo phase transitions hosting nontrivial topological phase transitions hosting nontrivial topological properties near the Fermi level with measurable consequences and that, through pressure, we can access these phases in elemental lithium.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1508691
Alternate Identifier(s):
OSTI ID: 1559214
Grant/Contract Number:  
AC02-05CH11231
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 ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; lithium; high pressure; topological; density functional theory

Citation Formats

Mack, Stephanie A., Griffin, Sinéad M., and Neaton, Jeffrey B. Emergence of topological electronic phases in elemental lithium under pressure. United States: N. p., 2019. Web. doi:10.1073/pnas.1821533116.
Mack, Stephanie A., Griffin, Sinéad M., & Neaton, Jeffrey B. Emergence of topological electronic phases in elemental lithium under pressure. United States. doi:10.1073/pnas.1821533116.
Mack, Stephanie A., Griffin, Sinéad M., and Neaton, Jeffrey B. Wed . "Emergence of topological electronic phases in elemental lithium under pressure". United States. doi:10.1073/pnas.1821533116.
@article{osti_1508691,
title = {Emergence of topological electronic phases in elemental lithium under pressure},
author = {Mack, Stephanie A. and Griffin, Sinéad M. and Neaton, Jeffrey B.},
abstractNote = {Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with increasing density. Using first-principles calculations, we demonstrate that some predicted high-pressure phases of elemental Li also host topological electronic structures. Beginning at 80 GPa and coincident with a transition to the previously predicted Pbca phase, we find Li to be a Dirac nodal line semimetal. We further calculate that Li retains linearly dispersing energy bands near the Fermi energy in subsequent predicted higher-pressure phases and that it exhibits a Lifshitz transition between two Cmca phases at 220 GPa. The Fd 3 ¯ m phase at 500 GPa forms buckled honeycomb layers that give rise to a Dirac crossing 1 eV below the Fermi energy. The well-isolated topological nodes near the Fermi level in these phases result from increasing p-orbital character with density at the Fermi level, itself a consequence of rising 1s core wavefunction overlap, and a preference for nonsymmorphic symmetries in the crystal structures favored at these pressures. Our results provide evidence that under pressure, bulk 3D materials with light elements, or even pure elemental systems, can undergo phase transitions hosting nontrivial topological phase transitions hosting nontrivial topological properties near the Fermi level with measurable consequences and that, through pressure, we can access these phases in elemental lithium.},
doi = {10.1073/pnas.1821533116},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1073/pnas.1821533116

Save / Share:

Works referenced in this record:

Pressure-Induced "Electron Transition" in As
journal, February 1971


Study of Fermi-Surface Topology Changes in Rhenium and Dilute Re Solid Solutions from T c Measurements at High Pressure
journal, January 1970


Effect of large uniaxial stress on the superconducting transition temperature of zinc and cadmium
journal, February 1977


Structure and Metallicity of Phase V of Hydrogen
journal, June 2018


Velocity Renormalization and Carrier Lifetime in Graphene from the Electron-Phonon Interaction
journal, August 2007


An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

  • Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni
  • Computer Physics Communications, Vol. 185, Issue 8
  • DOI: 10.1016/j.cpc.2014.05.003

Topological semimetals predicted from first-principles calculations
journal, June 2016


The Theoretical Constitution of Metallic Lithium
journal, March 1935


Public debate on metallic hydrogen to boost high pressure research
journal, November 2017


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Dirac Semimetal in Three Dimensions
journal, April 2012


Topological nodal semimetals
journal, December 2011


Anisotropic distortion and Lifshitz transition in α -Hf under pressure
journal, March 2017


Emergent Dirac carriers across a pressure-induced Lifshitz transition in black phosphorus
journal, October 2018


Band-reordering effects in the ultra-high-pressure equation of state of lithium
journal, November 1985

  • Zittel, W. G.; Meyer-ter-Vehn, J.; Boettger, J. C.
  • Journal of Physics F: Metal Physics, Vol. 15, Issue 11
  • DOI: 10.1088/0305-4608/15/11/001

Topological Surface States in Dense Solid Hydrogen
journal, November 2016


The properties of hydrogen and helium under extreme conditions
journal, November 2012

  • McMahon, Jeffrey M.; Morales, Miguel A.; Pierleoni, Carlo
  • Reviews of Modern Physics, Vol. 84, Issue 4
  • DOI: 10.1103/RevModPhys.84.1607

Pairing in dense lithium
journal, July 1999

  • Neaton, J. B.; Ashcroft, N. W.
  • Nature, Vol. 400, Issue 6740
  • DOI: 10.1038/22067

Ab initiomolecular dynamics for liquid metals
journal, January 1993


The electronic properties of graphene
journal, January 2009

  • Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.
  • Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162
  • DOI: 10.1103/RevModPhys.81.109

Dirac Line Nodes in Inversion-Symmetric Crystals
journal, July 2015


Diamond anvil cell behavior up to 4 Mbar
journal, February 2018

  • Li, Bing; Ji, Cheng; Yang, Wenge
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 8
  • DOI: 10.1073/pnas.1721425115

Type-II Weyl semimetals
journal, November 2015

  • Soluyanov, Alexey A.; Gresch, Dominik; Wang, Zhijun
  • Nature, Vol. 527, Issue 7579
  • DOI: 10.1038/nature15768

The Band Theory of Graphite
journal, May 1947


Dirac Node Lines in Pure Alkali Earth Metals
journal, August 2016


On the Constitution of Sodium at Higher Densities
journal, March 2001


Graphene physics and insulator-metal transition in compressed hydrogen
journal, July 2013


Colloquium: Topological insulators
journal, November 2010


Dense Low-Coordination Phases of Lithium
journal, April 2009


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


Observation of a three-dimensional topological Dirac semimetal phase in high-mobility Cd3As2
journal, May 2014

  • Neupane, Madhab; Xu, Su-Yang; Sankar, Raman
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4786

Discovery of a Three-Dimensional Topological Dirac Semimetal, Na3Bi
journal, January 2014


Stress-Induced Electronic Transition (2.5 Order) in Al
journal, January 1981


Double Dirac Semimetals in Three Dimensions
journal, May 2016


Electronic topological transition of the Lifshitz type and complex magnetic structures in heavy rare-earth metals
journal, April 2014


New high-pressure phases of lithium
journal, November 2000

  • Hanfland, M.; Syassen, K.; Christensen, N. E.
  • Nature, Vol. 408, Issue 6809
  • DOI: 10.1038/35041515

Computing topological invariants without inversion symmetry
journal, June 2011


Dirac Semimetals in Two Dimensions
journal, September 2015


Probing quantum effects in lithium
journal, May 2018


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


Evidence from Fermi surface analysis for the low-temperature structure of lithium
journal, May 2017

  • Elatresh, Sabri F.; Cai, Weizhao; Ashcroft, N. W.
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 21
  • DOI: 10.1073/pnas.1701994114

Structural phase stability in lithium to ultrahigh pressures
journal, February 1989


Interstitial Electronic Localization
journal, July 2008


Topological transport in Dirac nodal-line semimetals
journal, April 2018


WannierTools: An open-source software package for novel topological materials
journal, March 2018


Topological Dirac nodal lines and surface charges in fcc alkaline earth metals
journal, January 2017

  • Hirayama, Motoaki; Okugawa, Ryo; Miyake, Takashi
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms14022

Observation of the Wigner-Huntington transition to metallic hydrogen
journal, January 2017


Quantum and isotope effects in lithium metal
journal, June 2017

  • Ackland, Graeme J.; Dunuwille, Mihindra; Martinez-Canales, Miguel
  • Science, Vol. 356, Issue 6344
  • DOI: 10.1126/science.aal4886

Quasiparticle dynamics in graphene
journal, December 2006

  • Bostwick, Aaron; Ohta, Taisuke; Seyller, Thomas
  • Nature Physics, Vol. 3, Issue 1
  • DOI: 10.1038/nphys477

Cold melting and solid structures of dense lithium
journal, January 2011

  • Guillaume, Christophe L.; Gregoryanz, Eugene; Degtyareva, Olga
  • Nature Physics, Vol. 7, Issue 3
  • DOI: 10.1038/nphys1864

Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials
journal, February 2017


Topological Lifshitz transitions
journal, January 2017


Equation of state and properties of lithium
journal, September 1985


Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates
journal, May 2011


Highly convergent schemes for the calculation of bulk and surface Green functions
journal, April 1985

  • Sancho, M. P. Lopez; Sancho, J. M. Lopez; Sancho, J. M. L.
  • Journal of Physics F: Metal Physics, Vol. 15, Issue 4
  • DOI: 10.1088/0305-4608/15/4/009