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

This content will become publicly available on April 23, 2020

Title: High-pressure lithium as an elemental topological semimetal

Abstract

Topological semimetals generally contain heavy elements. Using density-functional theoretic calculations, we predict that three dense lithium polymorphs in the pressure range 200–360 GPa display nontrivial semimetallic electronic structure. Specifically, these high-pressure phases exhibit Fermi pockets which are degenerate over a loop in k space, around which an encircling k-space path is threaded by ±π Berry phase. Accordingly, these dense lithium phases are topological nodal loop semimetals involving a single light element.

Authors:
 [1];  [2];  [3];  [4];  [5];  [1]
  1. Cornell Univ., Ithaca, NY (United States). Dept. of Chemistry and Chemical Biology
  2. Peking Univ., Beijing (China). International Center for Quantum Materials, School of Physics
  3. Cornell Univ., Ithaca, NY (United States). Lab. of Atomic and Solid State Physics,
  4. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  5. Peking Univ., Beijing (China). International Center for Quantum Materials, School of Physics; Collaborative Innovation Center of Quantum Matter, Beijing (China); Chinese Academy of Sciences (CAS), Beijing (China). Center for Excellence in Topological Quantum Computation
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Carnegie Inst. of Washington, Washington, DC (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1566700
Alternate Identifier(s):
OSTI ID: 1508426
Grant/Contract Number:  
AC52-07NA27344; SC0001057
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 4; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; catalysis (heterogeneous), solar (photovoltaic), phonons, thermoelectric, energy storage (including batteries and capacitors), hydrogen and fuel cells, superconductivity, charge transport, mesostructured materials, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Elatresh, S. F., Zhou, Zhimou, Ashcroft, N. W., Bonev, S. A., Feng, Ji, and Hoffmann, Roald. High-pressure lithium as an elemental topological semimetal. United States: N. p., 2019. Web. doi:10.1103/physrevmaterials.3.044203.
Elatresh, S. F., Zhou, Zhimou, Ashcroft, N. W., Bonev, S. A., Feng, Ji, & Hoffmann, Roald. High-pressure lithium as an elemental topological semimetal. United States. doi:10.1103/physrevmaterials.3.044203.
Elatresh, S. F., Zhou, Zhimou, Ashcroft, N. W., Bonev, S. A., Feng, Ji, and Hoffmann, Roald. Tue . "High-pressure lithium as an elemental topological semimetal". United States. doi:10.1103/physrevmaterials.3.044203.
@article{osti_1566700,
title = {High-pressure lithium as an elemental topological semimetal},
author = {Elatresh, S. F. and Zhou, Zhimou and Ashcroft, N. W. and Bonev, S. A. and Feng, Ji and Hoffmann, Roald},
abstractNote = {Topological semimetals generally contain heavy elements. Using density-functional theoretic calculations, we predict that three dense lithium polymorphs in the pressure range 200–360 GPa display nontrivial semimetallic electronic structure. Specifically, these high-pressure phases exhibit Fermi pockets which are degenerate over a loop in k space, around which an encircling k-space path is threaded by ±π Berry phase. Accordingly, these dense lithium phases are topological nodal loop semimetals involving a single light element.},
doi = {10.1103/physrevmaterials.3.044203},
journal = {Physical Review Materials},
number = 4,
volume = 3,
place = {United States},
year = {2019},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on April 23, 2020
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Superconductivity in lithium below 0.4 millikelvin at ambient pressure
journal, May 2007

  • Tuoriniemi, Juha; Juntunen-Nurmilaukas, Kirsi; Uusvuori, Johanna
  • Nature, Vol. 447, Issue 7141
  • DOI: 10.1038/nature05820

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

High-pressure structures of lithium, potassium, and rubidium predicted by an ab initio evolutionary algorithm
journal, July 2008


Role of quantum ion dynamics in the melting of lithium
journal, September 2016


Pressure-induced reentrant metallic phase in lithium
journal, April 2014


Artificial gravity field, astrophysical analogues, and topological phase transitions in strained topological semimetals
journal, May 2017


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

Unified Theory of P T and C P Invariant Topological Metals and Nodal Superconductors
journal, April 2016


Three-dimensional Dirac semimetal and quantum transport in Cd 3 As 2
journal, September 2013


Putting the squeeze on lithium
journal, October 2002


Anisotropic density fluctuations, plasmons, and Friedel oscillations in nodal line semimetal
journal, April 2016


Quantum-solid behavior and the electronic structure of the light alkali metals
journal, May 1989


Chemical bonding in hydrogen and lithium under pressure
journal, August 2015

  • Naumov, Ivan I.; Hemley, Russell J.; Hoffmann, Roald
  • The Journal of Chemical Physics, Vol. 143, Issue 6
  • DOI: 10.1063/1.4928076

Electron–phonon interaction and superconductivity in the high-pressure cI 16 phase of lithium from first principles
journal, January 2018

  • Yue, Sheng-Ying; Cheng, Long; Liao, Bolin
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 42
  • DOI: 10.1039/C8CP05455J

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997


Electronic and structural transitions in dense liquid sodium
journal, September 2007

  • Raty, Jean-Yves; Schwegler, Eric; Bonev, Stanimir A.
  • Nature, Vol. 449, Issue 7161
  • DOI: 10.1038/nature06123

Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys
journal, January 2008

  • Feng, Ji; Hennig, Richard G.; Ashcroft, N. W.
  • Nature, Vol. 451, Issue 7177
  • DOI: 10.1038/nature06442

Elemental Topological Dirac Semimetal: α -Sn on InSb(111)
journal, April 2017


Superconductivity in compressed lithium at 20 K
journal, October 2002

  • Shimizu, Katsuya; Ishikawa, Hiroto; Takao, Daigoroh
  • Nature, Vol. 419, Issue 6907
  • DOI: 10.1038/nature01098

High-pressure differential thermal analysis measurements of the melting curve of lithium
journal, April 2010

  • Lazicki, Amy; Fei, Yingwei; Hemley, Russell J.
  • Solid State Communications, Vol. 150, Issue 13-14
  • DOI: 10.1016/j.ssc.2009.12.029

Superconductivity in Dense Lithium
journal, October 2002


Topological Surface States in Dense Solid Hydrogen
journal, November 2016


Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

Pairing in dense lithium
journal, July 1999

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

Lattice Dynamics of Dense Lithium
journal, January 2012


ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Optical response of a line node semimetal
journal, November 2016


Diagnosis for Nonmagnetic Topological Semimetals in the Absence of Spin-Orbital Coupling
journal, September 2018


Transparent dense sodium
journal, March 2009

  • Ma, Yanming; Eremets, Mikhail; Oganov, Artem R.
  • Nature, Vol. 458, Issue 7235
  • DOI: 10.1038/nature07786

Melting of Dense Sodium
journal, May 2005


Direct observation of a pressure-induced metal-to-semiconductor transition in lithium
journal, March 2009


High Pressure Electrides: A Predictive Chemical and Physical Theory
journal, February 2014

  • Miao, Mao-Sheng; Hoffmann, Roald
  • Accounts of Chemical Research, Vol. 47, Issue 4
  • DOI: 10.1021/ar4002922

Lithium Subhydrides under Pressure and Their Superatom-like Building Blocks
journal, July 2012


Line of Dirac Nodes in Hyperhoneycomb Lattices
journal, July 2015


Predicted Superconductive Properties of Lithium under Pressure
journal, February 2001


CHEMISTRY: Electrons as Anions
journal, August 2003


A complete catalogue of high-quality topological materials
journal, February 2019


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


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


Discovery of a Weyl fermion semimetal and topological Fermi arcs
journal, July 2015


Topological quantum chemistry
journal, July 2017

  • Bradlyn, Barry; Elcoro, L.; Cano, Jennifer
  • Nature, Vol. 547, Issue 7663
  • DOI: 10.1038/nature23268

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

Dirac semimetal and topological phase transitions in A 3 Bi ( A = Na , K, Rb)
journal, May 2012


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

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


Circular dichroism and radial Hall effects in topological materials
journal, January 2018


Tetrahedral Clustering in Molten Lithium under Pressure
journal, August 2008


Optical properties of dense lithium in electride phases by first-principles calculations
journal, March 2018


Exotic high pressure behavior of light alkali metals, lithium and sodium
journal, April 2011


Superconductivity and electron-phonon coupling in lithium at high pressures
journal, November 2010


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

Superconductivity and crystal structure of lithium under high pressure
journal, July 2008


High Pressure Melting of Lithium
journal, November 2012


Correlation effects and quantum oscillations in topological nodal-loop semimetals
journal, February 2017


Almost ideal nodal-loop semimetal in monoclinic CuTeO 3 material
journal, June 2018


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