An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg 3 Bi 2

Lee, Jeongjae; Monserrat, Bartomeu; Seymour, Ieuan D.; Liu, Zigeng; Dutton, Siân E.; Grey, Clare P.

doi:10.1039/C7TA11181A

Title: An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg ₃ Bi ₂

Abstract

We show that vacancy creation and relativistic spin–orbit coupling play a crucial role in promoting fast Mg-ion conduction of Mg ₃ Bi ₂ .

Authors:

^[1];

^[2]; Seymour, Ieuan D. ^[1];

^[1];

^[2];

^[1]

Department of Chemistry, Cambridge CB2 1EW, UK
Cavendish Laboratory, Cambridge CB3 0HE, UK

Publication Date:: Mon Jan 01 00:00:00 EST 2018

Sponsoring Org.:: USDOE

OSTI Identifier:: 1469743

Alternate Identifier(s):: OSTI ID: 1465221

Grant/Contract Number:: AC02-98CH10886

Resource Type:: Published Article

Journal Name:: Journal of Materials Chemistry A

Additional Journal Information:: Journal Name: Journal of Materials Chemistry A Journal Volume: 6 Journal Issue: 35; Journal ID: ISSN 2050-7488

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Lee, Jeongjae, Monserrat, Bartomeu, Seymour, Ieuan D., Liu, Zigeng, Dutton, Siân E., and Grey, Clare P. An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg 3 Bi 2.  United Kingdom: N. p., 2018. 
Web.  doi:10.1039/C7TA11181A.

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                    Lee, Jeongjae, Monserrat, Bartomeu, Seymour, Ieuan D., Liu, Zigeng, Dutton, Siân E., & Grey, Clare P. An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg 3 Bi 2.  United Kingdom.  https://doi.org/10.1039/C7TA11181A

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                    Lee, Jeongjae, Monserrat, Bartomeu, Seymour, Ieuan D., Liu, Zigeng, Dutton, Siân E., and Grey, Clare P. Mon .  
"An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg 3 Bi 2".  United Kingdom.  https://doi.org/10.1039/C7TA11181A.

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@article{osti_1469743,

  title        = {An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg 3 Bi 2},

  author       = {Lee, Jeongjae and Monserrat, Bartomeu and Seymour, Ieuan D. and Liu, Zigeng and Dutton, Siân E. and Grey, Clare P.},

  abstractNote = {We show that vacancy creation and relativistic spin–orbit coupling play a crucial role in promoting fast Mg-ion conduction of Mg 3 Bi 2 .},

  doi          = {10.1039/C7TA11181A},

  journal      = {Journal of Materials Chemistry A},

  number       = 35,

  volume       = 6,

  place        = {United Kingdom},

  year         = {Mon Jan 01 00:00:00 EST 2018},

  month        = {Mon Jan 01 00:00:00 EST 2018}

}

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Title: An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg 3 Bi 2

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Magnesium batteries: Current state of the art, issues and future perspectives journal, January 2014

Designing the next generation high capacity battery electrodes journal, January 2014

A high energy-density tin anode for rechargeable magnesium-ion batteries journal, January 2013

Relativity and the Lead-Acid Battery journal, January 2011

Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li 0.5 MnO 2 journal, August 2015

A Porous Electrode Model for the Magnesiation and Demagnesiation of a Bismuth Electrode in Rechargeable Magnesium-Ion Cells journal, December 2015

Projector augmented-wave method journal, December 1994

Electronic structures of Mg3Pn2 (Pn=N, P, As, Sb and Bi) and Ca3N2 calculated by a first-principle pseudopotential method journal, April 2006

Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges journal, February 2017

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal, September 1976

Topological Type-II Nodal Line Semimetal and Dirac Semimetal State in Stable Kagome Compound Mg 3 Bi 2 journal, September 2017

Ab-initio simulations of materials using VASP: Density-functional theory and beyond journal, October 2008

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Conduction in amorphous magnesium-bismuth alloys journal, April 1969

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Influence of Defects on the Photocatalytic Activity of ZnO journal, July 2014

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Conduction in amorphous MgBi and MgSb alloys journal, January 1970

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Resolution of the Band Gap Prediction Problem for Materials Design journal, March 2016

Relativistic effects in chemistry journal, January 1995

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

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Ab initiomolecular dynamics for liquid metals journal, January 1993

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Density functional theory study of the structural and electronic properties of Mg 3 Bi 2 in hexagonal and cubic phases journal, January 2013

Revealing lithium–silicide phase transformations in nano-structured silicon-based lithium ion batteries via in situ NMR spectroscopy journal, February 2014

Investigation of the Conversion Reaction Mechanisms for Binary Copper(II) Compounds by Solid-State NMR Spectroscopy and X-ray Diffraction journal, July 2009

On the electronic structure of the semiconducting compounds Mg 3 Bi 2 and Mg 3 Sb 2 journal, January 1984

Defect migration in crystalline silicon journal, February 1999

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Title: An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg ₃ Bi ₂

Generalized Gradient Approximation Made Simple
journal, October 1996

Magnesium batteries: Current state of the art, issues and future perspectives
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A Porous Electrode Model for the Magnesiation and Demagnesiation of a Bismuth Electrode in Rechargeable Magnesium-Ion Cells
journal, December 2015

Projector augmented-wave method
journal, December 1994

Electronic structures of Mg3Pn2 (Pn=N, P, As, Sb and Bi) and Ca3N2 calculated by a first-principle pseudopotential method
journal, April 2006

Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges
journal, February 2017

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Topological Type-II Nodal Line Semimetal and Dirac Semimetal State in Stable Kagome Compound Mg ₃ Bi ₂
journal, September 2017

Ab-initio simulations of materials using VASP: Density-functional theory and beyond
journal, October 2008

Highly Reversible Mg Insertion in Nanostructured Bi for Mg Ion Batteries
journal, December 2013

Conduction in amorphous magnesium-bismuth alloys
journal, April 1969

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

Insights into the electrochemical performances of Bi anodes for Mg ion batteries using ²⁵ Mg solid state NMR spectroscopy
journal, January 2017

Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory.
journal, June 2001

Spin-orbit interaction effect in the electronic structure of Bi ₂ Te ₃ observed by angle-resolved photoemission spectroscopy
journal, February 2008

Influence of Defects on the Photocatalytic Activity of ZnO
journal, July 2014

Spin-orbit coupling enhanced superconductivity in Bi-rich compounds ABi3 (A = Sr and Ba)
journal, February 2016

The rechargeable revolution: A better battery
journal, March 2014

Conduction in amorphous MgBi and MgSb alloys
journal, January 1970

Filling-in of the pseudogap in amorphous Mg—Bi alloys
journal, February 1975

Resolution of the Band Gap Prediction Problem for Materials Design
journal, March 2016

Relativistic effects in chemistry
journal, January 1995

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

Insight into the electrochemical behavior of micrometric Bi and Mg ₃ Bi ₂ as high performance negative electrodes for Mg batteries
journal, January 2015

On the Thermoelectric Properties of Zintl Compounds Mg3Bi2−x Pn x (Pn = P and Sb)
journal, February 2013

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Quasielastic neutron scattering and the dynamics of Mg2+ in the fast ion and liquid phases of Mg3Bi2
journal, May 1999

Density functional theory study of the structural and electronic properties of Mg ₃ Bi ₂ in hexagonal and cubic phases
journal, January 2013

Revealing lithium–silicide phase transformations in nano-structured silicon-based lithium ion batteries via in situ NMR spectroscopy
journal, February 2014

Investigation of the Conversion Reaction Mechanisms for Binary Copper(II) Compounds by Solid-State NMR Spectroscopy and X-ray Diffraction
journal, July 2009

On the electronic structure of the semiconducting compounds Mg ₃ Bi ₂ and Mg ₃ Sb ₂
journal, January 1984

Defect migration in crystalline silicon
journal, February 1999

Electrodeposited Bi, Sb and Bi1-xSbx alloys as anodes for Mg-ion batteries
journal, March 2012

Thermoelectric properties of AMg ₂ X ₂ , AZn ₂ Sb ₂ (A = Ca, Sr, Ba; X = Sb, Bi), and Ba ₂ ZnX ₂ (X = Sb, Bi) Zintl compounds
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