Interpenetrating silicene networks: A topological nodal-line semimetal with potential as an anode material for sodium ion batteries

Qie, Yu; Liu, Junyi; Li, Xiaoyin; Wang, Shuo; Sun, Qiang; Jena, Puru

doi:10.1103/PhysRevMaterials.2.084201

Title: Interpenetrating silicene networks: A topological nodal-line semimetal with potential as an anode material for sodium ion batteries

Authors:: Qie, Yu; Liu, Junyi; Li, Xiaoyin; Wang, Shuo; Sun, Qiang; Jena, Puru

Publication Date:: 2018-08-27

Sponsoring Org.:: USDOE

OSTI Identifier:: 1466854

Grant/Contract Number:: FG02-96ER45579

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Name: Physical Review Materials Journal Volume: 2 Journal Issue: 8; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Qie, Yu, Liu, Junyi, Li, Xiaoyin, Wang, Shuo, Sun, Qiang, and Jena, Puru. Interpenetrating silicene networks: A topological nodal-line semimetal with potential as an anode material for sodium ion batteries.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevMaterials.2.084201.

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                    Qie, Yu, Liu, Junyi, Li, Xiaoyin, Wang, Shuo, Sun, Qiang, & Jena, Puru. Interpenetrating silicene networks: A topological nodal-line semimetal with potential as an anode material for sodium ion batteries.  United States.  https://doi.org/10.1103/PhysRevMaterials.2.084201

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                    Qie, Yu, Liu, Junyi, Li, Xiaoyin, Wang, Shuo, Sun, Qiang, and Jena, Puru. Mon .  
"Interpenetrating silicene networks: A topological nodal-line semimetal with potential as an anode material for sodium ion batteries".  United States.  https://doi.org/10.1103/PhysRevMaterials.2.084201.

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@article{osti_1466854,

  title        = {Interpenetrating silicene networks: A topological nodal-line semimetal with potential as an anode material for sodium ion batteries},

  author       = {Qie, Yu and Liu, Junyi and Li, Xiaoyin and Wang, Shuo and Sun, Qiang and Jena, Puru},

  abstractNote = {},

  doi          = {10.1103/PhysRevMaterials.2.084201},

  journal      = {Physical Review Materials},

  number       = 8,

  volume       = 2,

  place        = {United States},

  year         = {2018},

  month        = {8}

}

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Title: Interpenetrating silicene networks: A topological nodal-line semimetal with potential as an anode material for sodium ion batteries

Citation Formats

First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries journal, July 2017

Generalized Gradient Approximation Made Simple journal, October 1996

High-Performance Sodium Ion Batteries Based on a 3D Anode from Nitrogen-Doped Graphene Foams journal, February 2015

Electrochemical Na Insertion and Solid Electrolyte Interphase for Hard-Carbon Electrodes and Application to Na-Ion Batteries journal, August 2011

Silicene for Na-ion battery applications journal, August 2016

Projector augmented-wave method journal, December 1994

Topological Nodal-Net Semimetal in a Graphene Network Structure journal, January 2018

A simplified method for calculating the debye temperature from elastic constants journal, July 1963

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

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

Body-Centered Tetragonal C 16 : A Novel Topological Node-Line Semimetallic Carbon Composed of Tetrarings journal, January 2017

C60: Buckminsterfullerene journal, November 1985

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

A grid-based Bader analysis algorithm without lattice bias journal, January 2009

Automating first-principles phase diagram calculations journal, August 2002

Sodium and sodium-ion energy storage batteries journal, August 2012

First-principles study of Na2+xTi7O15 as anode materials for sodium-ion batteries journal, December 2016

Ca 3 P 2 and other topological semimetals with line nodes and drumhead surface states journal, May 2016

A fast and robust algorithm for Bader decomposition of charge density journal, June 2006

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Direct Band Gap Silicon Allotropes journal, July 2014

Necessary and sufficient elastic stability conditions in various crystal systems journal, December 2014

A unified formulation of the constant temperature molecular dynamics methods journal, July 1984

Penta-graphene: A new carbon allotrope journal, February 2015

Single-shell carbon nanotubes of 1-nm diameter journal, June 1993

Unraveling the Atomistic Sodiation Mechanism of Black Phosphorus for Sodium Ion Batteries by First-Principles Calculations journal, June 2015

Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries journal, May 2012

In Operando Mechanism Analysis on Nanocrystalline Silicon Anode Material for Reversible and Ultrafast Sodium Storage journal, November 2016

Synthesis of an open-framework allotrope of silicon journal, November 2014

Stable Si-based pentagonal monolayers: high carrier mobilities and applications in photocatalytic water splitting journal, January 2015

Germanium as a Sodium Ion Battery Material: In Situ TEM Reveals Fast Sodiation Kinetics with High Capacity journal, February 2016

All-carbon-based porous topological semimetal for Li-ion battery anode material journal, January 2017

Towards three-dimensional Weyl-surface semimetals in graphene networks journal, January 2016

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals journal, August 1954

Ab initio characterization of layered MoS2 as anode for sodium-ion batteries journal, December 2014

Special points for Brillouin-zone integrations journal, June 1976

A Comparative First-Principles Study on Sodiation of Silicon, Germanium, and Tin for Sodium-Ion Batteries journal, June 2015

Electric Field Effect in Atomically Thin Carbon Films journal, October 2004

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

Room-temperature sodium-ion batteries: Improving the rate capability of carbon anode materials by templating strategies journal, January 2011

Spin Polarization and Texture of the Fermi Arcs in the Weyl Fermion Semimetal TaAs journal, March 2016

Topological node-line semimetal in three-dimensional graphene networks journal, July 2015

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

Ab initio calculations for a hypothetical material: Silicon nanotubes journal, April 2000

Body-Centered Orthorhombic C 16 : A Novel Topological Node-Line Semimetal journal, May 2016

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

Stabilization of S i 60 Cage Structure journal, April 2003

Atom-Level Understanding of the Sodiation Process in Silicon Anode Material journal, March 2014

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal, December 2000

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal, October 2008

Nanostructured Carbon Allotropes with Weyl-like Loops and Points journal, September 2015

High-pressure-assisted design of porous topological semimetal carbon for Li-ion battery anode with high-rate performance journal, February 2018

First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries
journal, July 2017

Generalized Gradient Approximation Made Simple
journal, October 1996

High-Performance Sodium Ion Batteries Based on a 3D Anode from Nitrogen-Doped Graphene Foams
journal, February 2015

Electrochemical Na Insertion and Solid Electrolyte Interphase for Hard-Carbon Electrodes and Application to Na-Ion Batteries
journal, August 2011

Silicene for Na-ion battery applications
journal, August 2016

Projector augmented-wave method
journal, December 1994

Topological Nodal-Net Semimetal in a Graphene Network Structure
journal, January 2018

A simplified method for calculating the debye temperature from elastic constants
journal, July 1963

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

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

Body-Centered Tetragonal C ₁₆ : A Novel Topological Node-Line Semimetallic Carbon Composed of Tetrarings
journal, January 2017

C60: Buckminsterfullerene
journal, November 1985

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

A grid-based Bader analysis algorithm without lattice bias
journal, January 2009

Automating first-principles phase diagram calculations
journal, August 2002

Sodium and sodium-ion energy storage batteries
journal, August 2012

First-principles study of Na2+xTi7O15 as anode materials for sodium-ion batteries
journal, December 2016

${Ca}_{3} P_{2}$ and other topological semimetals with line nodes and drumhead surface states
journal, May 2016

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Direct Band Gap Silicon Allotropes
journal, July 2014

Necessary and sufficient elastic stability conditions in various crystal systems
journal, December 2014

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

Penta-graphene: A new carbon allotrope
journal, February 2015

Single-shell carbon nanotubes of 1-nm diameter
journal, June 1993

Unraveling the Atomistic Sodiation Mechanism of Black Phosphorus for Sodium Ion Batteries by First-Principles Calculations
journal, June 2015

Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries
journal, May 2012

In Operando Mechanism Analysis on Nanocrystalline Silicon Anode Material for Reversible and Ultrafast Sodium Storage
journal, November 2016

Synthesis of an open-framework allotrope of silicon
journal, November 2014

Stable Si-based pentagonal monolayers: high carrier mobilities and applications in photocatalytic water splitting
journal, January 2015

Germanium as a Sodium Ion Battery Material: In Situ TEM Reveals Fast Sodiation Kinetics with High Capacity
journal, February 2016

All-carbon-based porous topological semimetal for Li-ion battery anode material
journal, January 2017

Towards three-dimensional Weyl-surface semimetals in graphene networks
journal, January 2016

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
journal, August 1954

Ab initio characterization of layered MoS2 as anode for sodium-ion batteries
journal, December 2014

Special points for Brillouin-zone integrations
journal, June 1976

A Comparative First-Principles Study on Sodiation of Silicon, Germanium, and Tin for Sodium-Ion Batteries
journal, June 2015

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004

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

Room-temperature sodium-ion batteries: Improving the rate capability of carbon anode materials by templating strategies
journal, January 2011

Spin Polarization and Texture of the Fermi Arcs in the Weyl Fermion Semimetal TaAs
journal, March 2016

Topological node-line semimetal in three-dimensional graphene networks
journal, July 2015

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

Ab initio calculations for a hypothetical material: Silicon nanotubes
journal, April 2000

Body-Centered Orthorhombic $C_{16}$ : A Novel Topological Node-Line Semimetal
journal, May 2016

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

Stabilization of ${S i}_{60}$ Cage Structure
journal, April 2003

Atom-Level Understanding of the Sodiation Process in Silicon Anode Material
journal, March 2014

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

Nanostructured Carbon Allotropes with Weyl-like Loops and Points
journal, September 2015

High-pressure-assisted design of porous topological semimetal carbon for Li-ion battery anode with high-rate performance
journal, February 2018