A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations

Wang, Shuo; Liu, Junyi; Qie, Yu; Gong, Sheng; Zhang, Cunzhi; Sun, Qiang; Jena, Puru

doi:10.1039/C9TA03369F

Title: A high-pressure induced stable phase of Li ₂ MnSiO ₄ as an effective poly-anion cathode material from simulations

Abstract

A novel poly-anion Li ₂ MnSiO ₄ material is predicted at high pressure using global crystal structure search combined with first-principles calculation, which shows great potentials as a high-performance cathode.

Authors:

^[1];

^[1]; Gong, Sheng ^[2]; Zhang, Cunzhi ^[1];

^[1];

^[3]

Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, China
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, USA
Department of Physics, Virginia Commonwealth University, Richmond, USA

Publication Date:: 2019-07-09

Sponsoring Org.:: USDOE

OSTI Identifier:: 1529417

Grant/Contract Number:: FG02-96ER45579

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Materials Chemistry. A

Additional Journal Information:: Journal Name: Journal of Materials Chemistry. A Journal Volume: 7 Journal Issue: 27; Journal ID: ISSN 2050-7488

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Wang, Shuo, Liu, Junyi, Qie, Yu, Gong, Sheng, Zhang, Cunzhi, Sun, Qiang, and Jena, Puru. A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations.  United Kingdom: N. p., 2019. 
Web.  doi:10.1039/C9TA03369F.

Copy to clipboard


                    Wang, Shuo, Liu, Junyi, Qie, Yu, Gong, Sheng, Zhang, Cunzhi, Sun, Qiang, & Jena, Puru. A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations.  United Kingdom.  https://doi.org/10.1039/C9TA03369F

Copy to clipboard


                    Wang, Shuo, Liu, Junyi, Qie, Yu, Gong, Sheng, Zhang, Cunzhi, Sun, Qiang, and Jena, Puru. Tue .  
"A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations".  United Kingdom.  https://doi.org/10.1039/C9TA03369F.

Copy to clipboard


                    
@article{osti_1529417,

  title        = {A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations},

  author       = {Wang, Shuo and Liu, Junyi and Qie, Yu and Gong, Sheng and Zhang, Cunzhi and Sun, Qiang and Jena, Puru},

  abstractNote = {A novel poly-anion Li 2 MnSiO 4 material is predicted at high pressure using global crystal structure search combined with first-principles calculation, which shows great potentials as a high-performance cathode.},

  doi          = {10.1039/C9TA03369F},

  journal      = {Journal of Materials Chemistry. A},

  number       = 27,

  volume       = 7,

  place        = {United Kingdom},

  year         = {2019},

  month        = {7}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1039/C9TA03369F

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 5 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

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

Metal chalcogenides as reversible electrodes in nonaqueous lithium batteries
journal, July 1977

Murphy, D. W.; Trumbore, F. A.
Journal of Crystal Growth, Vol. 39, Issue 1
DOI: 10.1016/0022-0248(77)90165-8

Polyanionic (Phosphates, Silicates, Sulfates) Frameworks as Electrode Materials for Rechargeable Li (or Na) Batteries
journal, June 2013

Masquelier, Christian; Croguennec, Laurence
Chemical Reviews, Vol. 113, Issue 8
DOI: 10.1021/cr3001862

Density Functional Investigation on Li ₂ MnO ₃
journal, October 2012

Xiao, Ruijuan; Li, Hong; Chen, Liquan
Chemistry of Materials, Vol. 24, Issue 21
DOI: 10.1021/cm3027219

Materials discovery at high pressures
journal, February 2017

Zhang, Lijun; Wang, Yanchao; Lv, Jian
Nature Reviews Materials, Vol. 2, Issue 4
DOI: 10.1038/natrevmats.2017.5

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

Modification in the electronic structure of cobalt bronze Li_xCoO₂ and the resulting electrochemical properties
journal, October 1989

Molenda, J.
Solid State Ionics, Vol. 36, Issue 1-2, p. 53-58
DOI: 10.1016/0167-2738(89)90058-1

Caesium in high oxidation states and as a p-block element
journal, September 2013

Miao, Mao-sheng
Nature Chemistry, Vol. 5, Issue 10
DOI: 10.1038/nchem.1754

$GGA + U$ description of lithium intercalation into anatase ${TiO}_{2}$
journal, October 2010

Morgan, Benjamin J.; Watson, Graeme W.
Physical Review B, Vol. 82, Issue 14
DOI: 10.1103/PhysRevB.82.144119

Modification of Li ₂ MnSiO ₄ cathode materials for lithium-ion batteries: a review
journal, January 2017

Cheng, Qiaohuan; He, Wen; Zhang, Xudong
Journal of Materials Chemistry A, Vol. 5, Issue 22
DOI: 10.1039/C7TA00034K

Design of electrolyte solutions for Li and Li-ion batteries: a review
journal, November 2004

Aurbach, Doron; Talyosef, Yosef; Markovsky, Boris
Electrochimica Acta, Vol. 50, Issue 2-3
DOI: 10.1016/j.electacta.2004.01.090

Nanostructured electrodes for lithium-ion and lithium-air batteries: the latest developments, challenges, and perspectives
journal, November 2011

Song, Min-Kyu; Park, Soojin; Alamgir, Faisal M.
Materials Science and Engineering: R: Reports, Vol. 72, Issue 11
DOI: 10.1016/j.mser.2011.06.001

High voltage spinel oxides for Li-ion batteries: From the material research to the application
journal, April 2009

Patoux, Sébastien; Daniel, Lise; Bourbon, Carole
Journal of Power Sources, Vol. 189, Issue 1
DOI: 10.1016/j.jpowsour.2008.08.043

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

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

A little bit of lithium does a lot for hydrogen
journal, October 2009

Zurek, E.; Hoffmann, R.; Ashcroft, N. W.
Proceedings of the National Academy of Sciences, Vol. 106, Issue 42
DOI: 10.1073/pnas.0908262106

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
APL Materials, Vol. 1, Issue 1
DOI: 10.1063/1.4812323

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
journal, September 2011

Mueller, Tim; Hautier, Geoffroy; Jain, Anubhav
Chemistry of Materials, Vol. 23, Issue 17
DOI: 10.1021/cm200753g

Inorganic solid Li ion conductors: An overview
journal, June 2009

Knauth, Philippe
Solid State Ionics, Vol. 180, Issue 14-16, p. 911-916
DOI: 10.1016/j.ssi.2009.03.022

Crystal structures and elastic properties of superhard $Ir N_{2}$ and $Ir N_{3}$ from first principles
journal, August 2007

Wu, Zhi-jian; Zhao, Er-jun; Xiang, Hong-ping
Physical Review B, Vol. 76, Issue 5
DOI: 10.1103/PhysRevB.76.054115

Theory of layered-structure formation in peritectic systems
journal, June 1995

Trivedi, R.
Metallurgical and Materials Transactions A, Vol. 26, Issue 6
DOI: 10.1007/BF02647608

Statistical variances of diffusional properties from ab initio molecular dynamics simulations
journal, April 2018

He, Xingfeng; Zhu, Yizhou; Epstein, Alexander
npj Computational Materials, Vol. 4, Issue 1
DOI: 10.1038/s41524-018-0074-y

First principles computational materials design for energy storage materials in lithium ion batteries
journal, January 2009

Meng, Ying Shirley; Arroyo-de Dompablo, M. Elena
Energy & Environmental Science, Vol. 2, Issue 6
DOI: 10.1039/b901825e

Discovery of a high-pressure phase of rutile-like CoO ₂ and its potential as a cathode material
journal, January 2018

Wang, Shuo; Liu, Junyi; Qie, Yu
Journal of Materials Chemistry A, Vol. 6, Issue 38
DOI: 10.1039/C8TA05840G

Interstitial Lithium Diffusion Pathways in γ-LiAlO ₂ : A Computational Study
journal, October 2015

Islam, Mazharul M.; Bredow, Thomas
The Journal of Physical Chemistry Letters, Vol. 6, Issue 22
DOI: 10.1021/acs.jpclett.5b01780

Recent advances of high-pressure generation in a multianvil apparatus using sintered diamond anvils
journal, January 2011

Zhai, Shuangmeng; Ito, Eiji
Geoscience Frontiers, Vol. 2, Issue 1
DOI: 10.1016/j.gsf.2010.09.005

New allotropes of Li ₂ MnO ₃ as cathode materials with better cycling performance predicted in high pressure synthesis
journal, January 2017

Wang, Shuo; Liu, Junyi; Sun, Qiang
Journal of Materials Chemistry A, Vol. 5, Issue 32
DOI: 10.1039/C7TA04941B

Recent advances in the research of polyanion-type cathode materials for Li-ion batteries
journal, January 2011

Gong, Zhengliang; Yang, Yong
Energy & Environmental Science, Vol. 4, Issue 9
DOI: 10.1039/c0ee00713g

Phase Stability and Transport Mechanisms in Antiperovskite Li ₃ OCl and Li ₃ OBr Superionic Conductors
journal, November 2013

Emly, Alexandra; Kioupakis, Emmanouil; Van der Ven, Anton
Chemistry of Materials, Vol. 25, Issue 23
DOI: 10.1021/cm4016222

Electrochemical performance of Li2FeSiO4 as a new Li-battery cathode material
journal, February 2005

Nytén, Anton; Abouimrane, Ali; Armand, Michel
Electrochemistry Communications, Vol. 7, Issue 2
DOI: 10.1016/j.elecom.2004.11.008

Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
journal, August 2015

Drozdov, A. P.; Eremets, M. I.; Troyan, I. A.
Nature, Vol. 525, Issue 7567
DOI: 10.1038/nature14964

The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes
journal, May 2014

Urban, Alexander; Lee, Jinhyuk; Ceder, Gerbrand
Advanced Energy Materials, Vol. 4, Issue 13
DOI: 10.1002/aenm.201400478

Recent progress in the development of Li2MnSiO4 cathode materials
journal, May 2014

Gummow, R. J.; He, Y.
Journal of Power Sources, Vol. 253
DOI: 10.1016/j.jpowsour.2013.11.082

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

Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
DOI: 10.1063/1.1329672

Origin of Poor Cyclability in Li ₂ MnSiO ₄ from First-Principles Calculations: Layer Exfoliation and Unstable Cycled Structure
journal, June 2014

Lee, Hosik; Park, Soon-Dong; Moon, Janghyuk
Chemistry of Materials, Vol. 26, Issue 13
DOI: 10.1021/cm500803e

First-Principle Study of the Intercalation Process in the Li _x V ₂ O ₅ System
journal, May 2003

Rocquefelte, Xavier; Boucher, Florent; Gressier, Pascal
Chemistry of Materials, Vol. 15, Issue 9
DOI: 10.1021/cm021254h

Li2MnSiO4 as a potential Li-battery cathode material
journal, December 2007

Dominko, R.; Bele, M.; Kokalj, A.
Journal of Power Sources, Vol. 174, Issue 2
DOI: 10.1016/j.jpowsour.2007.06.188

Advances in high-capacity Li ₂ MSiO ₄ (M = Mn, Fe, Co, Ni, …) cathode materials for lithium-ion batteries
journal, January 2015

Girish, H. -N.; Shao, G. -Q.
RSC Advances, Vol. 5, Issue 119
DOI: 10.1039/C5RA18594G

On-demand design of polyoxianionic cathode materials based on electronegativity correlations: An exploration of the Li2MSiO4 system (M=Fe, Mn, Co, Ni)
journal, August 2006

Arroyo-de Dompablo, M. E.; Armand, M.; Tarascon, J. M.
Electrochemistry Communications, Vol. 8, Issue 8
DOI: 10.1016/j.elecom.2006.06.003

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

Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao
Physical Review B, Vol. 78, Issue 13
DOI: 10.1103/PhysRevB.78.134106

Relationship between Phase Transition Involving Cationic Exchange and Charge–Discharge Rate in Li ₂ FeSiO ₄
journal, January 2014

Masese, Titus; Orikasa, Yuki; Tassel, Cédric
Chemistry of Materials, Vol. 26, Issue 3
DOI: 10.1021/cm403134q

First-principles study of Li ion diffusion in ${LiFePO}_{4}$
journal, March 2004

Ouyang, Chuying; Shi, Siqi; Wang, Zhaoxiang
Physical Review B, Vol. 69, Issue 10
DOI: 10.1103/PhysRevB.69.104303

Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox
journal, December 2017

Zhan, Chun; Yao, Zhenpeng; Lu, Jun
Nature Energy, Vol. 2, Issue 12
DOI: 10.1038/s41560-017-0043-6

Layered Lithium Insertion Material of LiNi _1/2 Mn _1/2 O ₂ : A Possible Alternative to LiCoO ₂ for Advanced Lithium-Ion Batteries
journal, August 2001

Ohzuku, Tsutomu; Makimura, Yoshinari
Chemistry Letters, Vol. 30, Issue 8
DOI: 10.1246/cl.2001.744

Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard $U$ Approach
journal, September 2006

Kulik, Heather J.; Cococcioni, Matteo; Scherlis, Damian A.
Physical Review Letters, Vol. 97, Issue 10
DOI: 10.1103/PhysRevLett.97.103001

First-principles investigation of Li ion diffusion in Li2FeSiO4
journal, October 2013

Araujo, Rafael B.; Scheicher, Ralph H.; de Almeida, J. S.
Solid State Ionics, Vol. 247-248
DOI: 10.1016/j.ssi.2013.05.020

Similar Records in DOE PAGES and OSTI.GOV collections:

A high-pressure induced stable phase of Li ₂ MnSiO ₄ as an effective poly-anion cathode material from simulations

Journal Article Wang, Shuo ; Liu, Junyi ; Qie, Yu ; ... - Journal of Materials Chemistry. A

A novel poly-anion Li₂MnSiO₄material is predicted at high pressure using global crystal structure search combined with first-principles calculation, which shows great potentials as a high-performance cathode.
https://doi.org/10.1039/c9ta03369f
Structural and electrochemical characterization of Li{sub 2}MnSiO{sub 4} cathode material.

Journal Article Belharouak, I ; Abouimrane, A ; Amine, K ; ... - J. Phys. Chem. C

The candidate cathode material Li{sub 2}MnSiO{sub 4} for lithium-ion cells was synthesized by an all-acetate precursor sol/gel method under a reducing atmosphere at 600, 700, and 800 C. The material prepared at 700 C was a pure phase and had the structural order of Li{sub 3}PO{sub 4} orthorhombic (S.G. Pmn2{sub 1}) phase. The temperature dependence of the molar magnetic susceptibility of Li{sub 2}MnSiO{sub 4} was found to be consistent with an antiferromagnetic material with a Nel temperature of 12 K. The calculated effective moment confirmed that the observed magnetic behavior involves Mn{sup 2+} ions in a high spin configuration inmore »« less
https://doi.org/10.1021/jp905611s
Mechanism of Exact Transition between Cationic and Anionic Redox Activities in Cathode Material Li₂FeSiO₄

Journal Article Zheng, Jiaxin ; Teng, Gaofeng ; Yang, Jinlong ; ... - Journal of Physical Chemistry Letters

The discovery of anion redox activity is promising for boosting the capacity of lithium ion battery (LIB) cathodes. However, fundamental understanding of the mechanisms that trigger the anionic redox is still lacking. In this study, using hybrid density functional study combined with experimental soft X-ray absorption spectroscopy (sXAS) measurements, we unambiguously proved that Li_(2-x)FeSiO₄ performs sequent cationic and anionic redox activity through delithiation. Specifically, Fe²⁺ is oxidized to Fe³⁺ during the first Li ion extraction per formula unit (f.u.), while the second Li ion extraction triggered the oxygen redox exclusively. Cationic and anionic redox result in electron and hole polaronmore »« less
Cited by 24
https://doi.org/10.1021/acs.jpclett.8b02725

Full Text Available
Magnetic structures of β{sub I}-Li{sub 2}CoSiO{sub 4} and γ{sub 0}-Li{sub 2}MnSiO{sub 4}: Crystal structure type vs. magnetic topology

Journal Article Avdeev, Maxim ; Mohamed, Zakiah ; Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam ; ... - Journal of Solid State Chemistry

The magnetic structure and properties of the candidate lithium-ion battery cathode materials Pbn2{sub 1}(≡Pna2{sub 1}) Li{sub 2}CoSiO{sub 4} and P2{sub 1}/n Li{sub 2}MnSiO{sub 4} have been studied experimentally using low-temperature neutron powder diffraction and magnetometry. Both materials undergo long-range antiferromagnetic ordering, at 14 K and 12 K respectively, due to super–super-exchange mediated by bridging silicate groups. Despite having different crystal structures (wurtzite- vs. “dipolar”-type), Li{sub 2}CoSiO{sub 4} and Li{sub 2}MnSiO{sub 4} have the same topology in terms of magnetic interactions, and adopt collinear magnetic structures of the same type with the propagation vectors (0, 1/2, 1/2) and (1/2, 0, 1/2),more »« less
https://doi.org/10.1016/J.JSSC.2014.04.028
Crystal chemistry of the Pmnb polymorph of Li{sub 2}MnSiO{sub 4}

Journal Article Gummow, R.J., E-mail: rosalind.gummow@jcu.edu.au ; Sharma, N ; Peterson, V K ; ... - Journal of Solid State Chemistry

The crystal structure of the Pmnb polymorph of Li{sub 2}MnSiO{sub 4} (prepared by solid-state synthesis in argon at 900 Degree-Sign C) is characterized by Rietveld refinement of structural models using high resolution synchrotron X-ray and neutron powder diffraction data. The crystal structure is confirmed to be isostructural with Li{sub 2}CdSiO{sub 4} with lattice parameters a=6.30694(3), b=10.75355(4), and c=5.00863(2) A, which are in good agreement with previously published data. No evidence was found for mixed lithium/manganese sites. Testing of the material as a cathode in a lithium cell shows that 1.3 lithium ions per formula unit can be extracted on themore »« less
https://doi.org/10.1016/J.JSSC.2012.01.051

Similar Records

Title: A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Metal chalcogenides as reversible electrodes in nonaqueous lithium batteries journal, July 1977

Polyanionic (Phosphates, Silicates, Sulfates) Frameworks as Electrode Materials for Rechargeable Li (or Na) Batteries journal, June 2013

Density Functional Investigation on Li 2 MnO 3 journal, October 2012

Materials discovery at high pressures journal, February 2017

Projector augmented-wave method journal, December 1994

Modification in the electronic structure of cobalt bronze LixCoO2 and the resulting electrochemical properties journal, October 1989

Caesium in high oxidation states and as a p-block element journal, September 2013

GGA + U description of lithium intercalation into anatase TiO 2 journal, October 2010

Modification of Li 2 MnSiO 4 cathode materials for lithium-ion batteries: a review journal, January 2017

Design of electrolyte solutions for Li and Li-ion batteries: a review journal, November 2004

Nanostructured electrodes for lithium-ion and lithium-air batteries: the latest developments, challenges, and perspectives journal, November 2011

High voltage spinel oxides for Li-ion batteries: From the material research to the application journal, April 2009

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

A little bit of lithium does a lot for hydrogen journal, October 2009

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal, July 2013

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing journal, September 2011

Inorganic solid Li ion conductors: An overview journal, June 2009

Crystal structures and elastic properties of superhard Ir N 2 and Ir N 3 from first principles journal, August 2007

Theory of layered-structure formation in peritectic systems journal, June 1995

Statistical variances of diffusional properties from ab initio molecular dynamics simulations journal, April 2018

First principles computational materials design for energy storage materials in lithium ion batteries journal, January 2009

Discovery of a high-pressure phase of rutile-like CoO 2 and its potential as a cathode material journal, January 2018

Interstitial Lithium Diffusion Pathways in γ-LiAlO 2 : A Computational Study journal, October 2015

Recent advances of high-pressure generation in a multianvil apparatus using sintered diamond anvils journal, January 2011

New allotropes of Li 2 MnO 3 as cathode materials with better cycling performance predicted in high pressure synthesis journal, January 2017

Recent advances in the research of polyanion-type cathode materials for Li-ion batteries journal, January 2011

Phase Stability and Transport Mechanisms in Antiperovskite Li 3 OCl and Li 3 OBr Superionic Conductors journal, November 2013

Electrochemical performance of Li2FeSiO4 as a new Li-battery cathode material journal, February 2005

Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system journal, August 2015

The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes journal, May 2014

Recent progress in the development of Li2MnSiO4 cathode materials journal, May 2014

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

Origin of Poor Cyclability in Li 2 MnSiO 4 from First-Principles Calculations: Layer Exfoliation and Unstable Cycled Structure journal, June 2014

First-Principle Study of the Intercalation Process in the Li x V 2 O 5 System journal, May 2003

Li2MnSiO4 as a potential Li-battery cathode material journal, December 2007

Advances in high-capacity Li 2 MSiO 4 (M = Mn, Fe, Co, Ni, …) cathode materials for lithium-ion batteries journal, January 2015

On-demand design of polyoxianionic cathode materials based on electronegativity correlations: An exploration of the Li2MSiO4 system (M=Fe, Mn, Co, Ni) journal, August 2006

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

Relationship between Phase Transition Involving Cationic Exchange and Charge–Discharge Rate in Li 2 FeSiO 4 journal, January 2014

First-principles study of Li ion diffusion in LiFePO 4 journal, March 2004

Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox journal, December 2017

Layered Lithium Insertion Material of LiNi 1/2 Mn 1/2 O 2 : A Possible Alternative to LiCoO 2 for Advanced Lithium-Ion Batteries journal, August 2001

Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach journal, September 2006

First-principles investigation of Li ion diffusion in Li2FeSiO4 journal, October 2013

Title: A high-pressure induced stable phase of Li ₂ MnSiO ₄ as an effective poly-anion cathode material from simulations

Generalized Gradient Approximation Made Simple
journal, October 1996

Metal chalcogenides as reversible electrodes in nonaqueous lithium batteries
journal, July 1977

Polyanionic (Phosphates, Silicates, Sulfates) Frameworks as Electrode Materials for Rechargeable Li (or Na) Batteries
journal, June 2013

Density Functional Investigation on Li ₂ MnO ₃
journal, October 2012

Materials discovery at high pressures
journal, February 2017

Projector augmented-wave method
journal, December 1994

Modification in the electronic structure of cobalt bronze Li_xCoO₂ and the resulting electrochemical properties
journal, October 1989

Caesium in high oxidation states and as a p-block element
journal, September 2013

$GGA + U$ description of lithium intercalation into anatase ${TiO}_{2}$
journal, October 2010

Modification of Li ₂ MnSiO ₄ cathode materials for lithium-ion batteries: a review
journal, January 2017

Design of electrolyte solutions for Li and Li-ion batteries: a review
journal, November 2004

Nanostructured electrodes for lithium-ion and lithium-air batteries: the latest developments, challenges, and perspectives
journal, November 2011

High voltage spinel oxides for Li-ion batteries: From the material research to the application
journal, April 2009

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

A little bit of lithium does a lot for hydrogen
journal, October 2009

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
journal, September 2011

Inorganic solid Li ion conductors: An overview
journal, June 2009

Crystal structures and elastic properties of superhard $Ir N_{2}$ and $Ir N_{3}$ from first principles
journal, August 2007

Theory of layered-structure formation in peritectic systems
journal, June 1995

Statistical variances of diffusional properties from ab initio molecular dynamics simulations
journal, April 2018

First principles computational materials design for energy storage materials in lithium ion batteries
journal, January 2009

Discovery of a high-pressure phase of rutile-like CoO ₂ and its potential as a cathode material
journal, January 2018

Interstitial Lithium Diffusion Pathways in γ-LiAlO ₂ : A Computational Study
journal, October 2015

Recent advances of high-pressure generation in a multianvil apparatus using sintered diamond anvils
journal, January 2011

New allotropes of Li ₂ MnO ₃ as cathode materials with better cycling performance predicted in high pressure synthesis
journal, January 2017

Recent advances in the research of polyanion-type cathode materials for Li-ion batteries
journal, January 2011

Phase Stability and Transport Mechanisms in Antiperovskite Li ₃ OCl and Li ₃ OBr Superionic Conductors
journal, November 2013

Electrochemical performance of Li2FeSiO4 as a new Li-battery cathode material
journal, February 2005

Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
journal, August 2015

The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes
journal, May 2014

Recent progress in the development of Li2MnSiO4 cathode materials
journal, May 2014

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

Origin of Poor Cyclability in Li ₂ MnSiO ₄ from First-Principles Calculations: Layer Exfoliation and Unstable Cycled Structure
journal, June 2014

First-Principle Study of the Intercalation Process in the Li _x V ₂ O ₅ System
journal, May 2003

Li2MnSiO4 as a potential Li-battery cathode material
journal, December 2007

Advances in high-capacity Li ₂ MSiO ₄ (M = Mn, Fe, Co, Ni, …) cathode materials for lithium-ion batteries
journal, January 2015

On-demand design of polyoxianionic cathode materials based on electronegativity correlations: An exploration of the Li2MSiO4 system (M=Fe, Mn, Co, Ni)
journal, August 2006

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

Relationship between Phase Transition Involving Cationic Exchange and Charge–Discharge Rate in Li ₂ FeSiO ₄
journal, January 2014

First-principles study of Li ion diffusion in ${LiFePO}_{4}$
journal, March 2004

Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox
journal, December 2017

Layered Lithium Insertion Material of LiNi _1/2 Mn _1/2 O ₂ : A Possible Alternative to LiCoO ₂ for Advanced Lithium-Ion Batteries
journal, August 2001

Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard $U$ Approach
journal, September 2006

First-principles investigation of Li ion diffusion in Li2FeSiO4
journal, October 2013