Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor

Sebti, Elias; Evans, Hayden A.; Chen, Hengning; Richardson, Peter M.; White, Kelly M.; Giovine, Raynald; Koirala, Krishna Prasad; Xu, Yaobin; Gonzalez-Correa, Eliovardo; Wang, Chongmin; Brown, Craig M.; Cheetham, Anthony K.; Canepa, Pieremanuele; Clement, Raphaele J.

doi:10.1021/jacs.1c11335

Title: Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor

Journal Article · 01 March 2022 · J. Am. Chem. Soc.

DOI:https://doi.org/10.1021/jacs.1c11335· OSTI ID:1871733

Sebti, Elias; Evans, Hayden A.; Chen, Hengning; Richardson, Peter M.; White, Kelly M.; Giovine, Raynald; Koirala, Krishna Prasad; Xu, Yaobin; Gonzalez-Correa, Eliovardo; Wang, Chongmin; Brown, Craig M.; Cheetham, Anthony K.; Canepa, Pieremanuele; Clement, Raphaele J.

Cite

Export

Save

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: DOE - Office Of Science; National Science Foundation (NSF)

OSTI ID:: 1871733

Journal Information:: J. Am. Chem. Soc., Vol. 144, Issue (13)

Country of Publication:: United States

Language:: ENGLISH

References (85)

A solid future for battery development Janek, Jürgen; Zeier, Wolfgang G. Nature Energy, Vol. 1, Issue 9 https://doi.org/10.1038/nenergy.2016.141	journal	September 2016
Oxide-Based Composite Electrolytes Using Na ₃ Zr ₂ Si ₂ PO ₁₂ /Na ₃ PS ₄ Interfacial Ion Transfer Noi, Kousuke; Nagata, Yuka; Hakari, Takashi ACS Applied Materials & Interfaces, Vol. 10, Issue 23 https://doi.org/10.1021/acsami.8b02427	journal	May 2018
Solid‐State Lithium Batteries: Bipolar Design, Fabrication, and Electrochemistry Jung, Kyu‐Nam; Shin, Hyun‐Seop; Park, Min‐Sik ChemElectroChem, Vol. 6, Issue 15 https://doi.org/10.1002/celc.201900736	journal	May 2019
Fundamentals of inorganic solid-state electrolytes for batteries Famprikis, Theodosios; Canepa, Pieremanuele; Dawson, James A. Nature Materials, Vol. 18, Issue 12 https://doi.org/10.1038/s41563-019-0431-3	journal	August 2019
Interface Instability in LiFePO ₄ –Li _{3+ x} P _{1– x} Si _x O ₄ All-Solid-State Batteries Groh, Matthias F.; Sullivan, Matthew J.; Gaultois, Michael W. Chemistry of Materials, Vol. 30, Issue 17 https://doi.org/10.1021/acs.chemmater.8b01746	journal	July 2018
Synthesis and characterization of argyrodite solid electrolytes for all-solid-state Li-ion batteries Zhang, Zhixia; Zhang, Long; Liu, Yanyan Journal of Alloys and Compounds, Vol. 747 https://doi.org/10.1016/j.jallcom.2018.03.027	journal	May 2018
Niobium tungsten oxides for high-rate lithium-ion energy storage Griffith, Kent J.; Wiaderek, Kamila M.; Cibin, Giannantonio Nature, Vol. 559, Issue 7715 https://doi.org/10.1038/s41586-018-0347-0	journal	July 2018
Boosting Solid-State Diffusivity and Conductivity in Lithium Superionic Argyrodites by Halide Substitution Adeli, Parvin; Bazak, J. David; Park, Kern Ho Angewandte Chemie International Edition, Vol. 58, Issue 26 https://doi.org/10.1002/anie.201814222	journal	May 2019
Structure and Diffusion Pathways in Li ₆ PS ₅ Cl Argyrodite from Neutron Diffraction, Pair-Distribution Function Analysis, and NMR Schlenker, Ruth; Hansen, Anna-Lena; Senyshyn, Anatoliy Chemistry of Materials, Vol. 32, Issue 19 https://doi.org/10.1021/acs.chemmater.0c02418	journal	September 2020
Solid Halide Electrolytes with High Lithium-Ion Conductivity for Application in 4 V Class Bulk-Type All-Solid-State Batteries Asano, Tetsuya; Sakai, Akihiro; Ouchi, Satoru Advanced Materials, Vol. 30, Issue 44 https://doi.org/10.1002/adma.201803075	journal	September 2018
Progress and perspectives on halide lithium conductors for all-solid-state lithium batteries Li, Xiaona; Liang, Jianwen; Yang, Xiaofei Energy & Environmental Science, Vol. 13, Issue 5 https://doi.org/10.1039/C9EE03828K	journal	January 2020
Design principles for solid-state lithium superionic conductors Wang, Yan; Richards, William Davidson; Ong, Shyue Ping Nature Materials, Vol. 14, Issue 10 https://doi.org/10.1038/nmat4369	journal	August 2015
First-Principles Design of Highly Functional Sulfide Electrolyte of Li _{10 −x} SnP ₂ S _{12− x} Cl _x for All Solid-State Li-Ion Battery Applications Nam, Kyungju; Chun, Hoje; Hwang, Jeemin ACS Sustainable Chemistry & Engineering, Vol. 8, Issue 8 https://doi.org/10.1021/acssuschemeng.9b07166	journal	February 2020
Design Strategies, Practical Considerations, and New Solution Processes of Sulfide Solid Electrolytes for All-Solid-State Batteries Park, Kern Ho; Bai, Qiang; Kim, Dong Hyeon Advanced Energy Materials, Vol. 8, Issue 18 https://doi.org/10.1002/aenm.201800035	journal	April 2018
Origin of High Li ⁺ Conduction in Doped Li ₇ La ₃ Zr ₂ O ₁₂ Garnets Chen, Yan; Rangasamy, Ezhiylmurugan; Liang, Chengdu Chemistry of Materials, Vol. 27, Issue 16 https://doi.org/10.1021/acs.chemmater.5b02521	journal	August 2015
Oxide Electrolytes for Lithium Batteries Ren, Yaoyu; Chen, Kai; Chen, Rujun Journal of the American Ceramic Society, Vol. 98, Issue 12 https://doi.org/10.1111/jace.13844	journal	September 2015
Origin of fast ion diffusion in super-ionic conductors He, Xingfeng; Zhu, Yizhou; Mo, Yifei Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15893	journal	June 2017
Lithium Chlorides and Bromides as Promising Solid‐State Chemistries for Fast Ion Conductors with Good Electrochemical Stability Wang, Shuo; Bai, Qiang; Nolan, Adelaide M. Angewandte Chemie International Edition, Vol. 58, Issue 24 https://doi.org/10.1002/anie.201901938	journal	June 2019
Role of Dynamically Frustrated Bond Disorder in a Li ⁺ Superionic Solid Electrolyte Adelstein, Nicole; Wood, Brandon C. Chemistry of Materials, Vol. 28, Issue 20 https://doi.org/10.1021/acs.chemmater.6b00790	journal	October 2016
Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries Zevgolis, Alysia; Wood, Brandon C.; Mehmedović, Zerina APL Materials, Vol. 6, Issue 4 https://doi.org/10.1063/1.5011378	journal	April 2018
Origin of Superionic Li ₃ Y _{1– x} In _x Cl ₆ Halide Solid Electrolytes with High Humidity Tolerance Li, Xiaona; Liang, Jianwen; Adair, Keegan R. Nano Letters, Vol. 20, Issue 6 https://doi.org/10.1021/acs.nanolett.0c01156	journal	May 2020
Ab Initio Study of the Defect Chemistry and Substitutional Strategies for Highly Conductive Li ₃ YX ₆ (X = F, Cl, Br, and I) Electrolyte for the Application of Solid-State Batteries Wan, Ting Hei; Ciucci, Francesco ACS Applied Energy Materials, Vol. 4, Issue 8 https://doi.org/10.1021/acsaem.1c01262	journal	July 2021
Site-Occupation-Tuned Superionic Li _x ScCl _{3+ x} Halide Solid Electrolytes for All-Solid-State Batteries Liang, Jianwen; Li, Xiaona; Wang, Shuo Journal of the American Chemical Society, Vol. 142, Issue 15 https://doi.org/10.1021/jacs.0c00134	journal	March 2020
High-Voltage Superionic Halide Solid Electrolytes for All-Solid-State Li-Ion Batteries Park, Kern-Ho; Kaup, Kavish; Assoud, Abdeljalil ACS Energy Letters, Vol. 5, Issue 2 https://doi.org/10.1021/acsenergylett.9b02599	journal	January 2020
Heat treatment protocol for modulating ionic conductivity via structural evolution of Li3-xYb1-xMxCl6 (M = Hf4+, Zr4+) new halide superionic conductors for all-solid-state batteries Park, Juhyoun; Han, Daseul; Kwak, Hiram Chemical Engineering Journal, Vol. 425 https://doi.org/10.1016/j.cej.2021.130630	journal	December 2021
A stable cathode-solid electrolyte composite for high-voltage, long-cycle-life solid-state sodium-ion batteries Wu, Erik A.; Banerjee, Swastika; Tang, Hanmei Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-21488-7	journal	February 2021
Na _{3– x} Er _{1– x} Zr _x Cl ₆ —A Halide-Based Fast Sodium-Ion Conductor with Vacancy-Driven Ionic Transport Schlem, Roman; Banik, Ananya; Eckardt, Mirco ACS Applied Energy Materials, Vol. 3, Issue 10 https://doi.org/10.1021/acsaem.0c01870	journal	September 2020
Lithium Ytterbium-Based Halide Solid Electrolytes for High Voltage All-Solid-State Batteries Kim, Se Young; Kaup, Kavish; Park, Kern-Ho ACS Materials Letters, Vol. 3, Issue 7 https://doi.org/10.1021/acsmaterialslett.1c00142	journal	June 2021
High Ionic Conductivity Achieved in Li ₃ Y(Br ₃ Cl ₃ ) Mixed Halide Solid Electrolyte via Promoted Diffusion Pathways and Enhanced Grain Boundary Liu, Zhantao; Ma, Shuan; Liu, Jue ACS Energy Letters, Vol. 6, Issue 1 https://doi.org/10.1021/acsenergylett.0c01690	journal	December 2020
Solid Electrolyte: the Key for High-Voltage Lithium Batteries Li, Juchuan; Ma, Cheng; Chi, Miaofang Advanced Energy Materials, Vol. 5, Issue 4 https://doi.org/10.1002/aenm.201401408	journal	October 2014
Mechanochemical Synthesis: A Tool to Tune Cation Site Disorder and Ionic Transport Properties of Li ₃ MCl ₆ (M = Y, Er) Superionic Conductors Schlem, Roman; Muy, Sokseiha; Prinz, Nils Advanced Energy Materials, Vol. 10, Issue 6 https://doi.org/10.1002/aenm.201903719	journal	December 2019
Kinetically Stabilized Cation Arrangement in Li ₃ YCl ₆ Superionic Conductor during Solid‐State Reaction Ito, Hiroaki; Shitara, Kazuki; Wang, Yongming Advanced Science, Vol. 8, Issue 15 https://doi.org/10.1002/advs.202101413	journal	June 2021
The Structure of Ni(OH)[sub 2]: From the Ideal Material to the Electrochemically Active One Tessier, C. Journal of The Electrochemical Society, Vol. 146, Issue 6 https://doi.org/10.1149/1.1391892	journal	June 1999
Phase formation through synthetic control: polymorphism in the sodium-ion solid electrolyte Na ₄ P ₂ S ₆ Scholz, Tanja; Schneider, Christian; Eger, Roland Journal of Materials Chemistry A, Vol. 9, Issue 13 https://doi.org/10.1039/D0TA11008F	journal	January 2021
Nature of the stacking faults in orthorhombic LiMnO2 Croguennec, Laurence; Deniard, Philippe; Brec, Raymond Journal of Materials Chemistry, Vol. 7, Issue 3 https://doi.org/10.1039/a604947h	journal	January 1997
High Resolution Electron Microscopy evidence of stacking faults in O-LiMnO ₂ Croguennec, Laurence; Deniard, Philippe; Brec, Raymond Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol. 311, Issue 1 https://doi.org/10.1080/10587259808042373	journal	March 1998
Reinvestigation of Li ₂ MnO ₃ Structure: Electron Diffraction and High Resolution TEM Boulineau, A.; Croguennec, L.; Delmas, C. Chemistry of Materials, Vol. 21, Issue 18 https://doi.org/10.1021/cm900998n	journal	September 2009
Structure of Li2MnO3 with different degrees of defects Boulineau, A.; Croguennec, L.; Delmas, C. Solid State Ionics, Vol. 180, Issue 40 https://doi.org/10.1016/j.ssi.2009.10.020	journal	January 2010
Thermal stability of Li ₂ MnO ₃ : from localized defects to the spinel phase Boulineau, Adrien; Croguennec, Laurence; Delmas, Claude Dalton Trans., Vol. 41, Issue 5 https://doi.org/10.1039/C1DT11598G	journal	January 2012
Layered Li-Mn-Oxide with the O2 Structure: A Cathode Material for Li-Ion Cells Which Does Not Convert to Spinel Paulsen, J. M. Journal of The Electrochemical Society, Vol. 146, Issue 10 https://doi.org/10.1149/1.1392514	journal	January 1999
NaCrO2 is a Fundamentally Safe Positive Electrode Material for Sodium-Ion Batteries with Liquid Electrolytes Xia, Xin; Dahn, J. R. Electrochemical and Solid-State Letters, Vol. 15, Issue 1 https://doi.org/10.1149/2.002201esl	journal	January 2012
Impact of Stacking Faults and Li Substitution in Li _x MnO ₃ (0 ≤ x ≤ 2) Structural Transformations upon Delithiation Serrano-Sevillano, Jon; Casas-Cabanas, Montse; Saracibar, Amaia The Journal of Physical Chemistry Letters, Vol. 12, Issue 31 https://doi.org/10.1021/acs.jpclett.1c02083	journal	August 2021
Coulombic self-ordering upon charging a large-capacity layered cathode material for rechargeable batteries Mortemard de Boisse, Benoit; Reynaud, Marine; Ma, Jiangtao Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-09409-1	journal	May 2019
Enhanced electrochemical performance of Li-rich cathode materials through microstructural control Serrano-Sevillano, Jon; Reynaud, Marine; Saracibar, Amaia Physical Chemistry Chemical Physics, Vol. 20, Issue 35 https://doi.org/10.1039/C8CP04181D	journal	January 2018
Insights into the Nature and Evolution upon Electrochemical Cycling of Planar Defects in the β-NaMnO ₂ Na-Ion Battery Cathode: An NMR and First-Principles Density Functional Theory Approach Clément, Raphaële J.; Middlemiss, Derek S.; Seymour, Ieuan D. Chemistry of Materials, Vol. 28, Issue 22 https://doi.org/10.1021/acs.chemmater.6b03074	journal	November 2016
Electrochemical Activities in Li[sub 2]MnO[sub 3] Yu, Denis Y. W.; Yanagida, Katsunori; Kato, Yoshio Journal of The Electrochemical Society, Vol. 156, Issue 6 https://doi.org/10.1149/1.3110803	journal	January 2009
Dynamic imaging of crystalline defects in lithium-manganese oxide electrodes during electrochemical activation to high voltage Li, Qianqian; Yao, Zhenpeng; Lee, Eungje Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-09408-2	journal	April 2019
Dependence of Structural Defects in Li ₂ MnO ₃ on Synthesis Temperature Matsunaga, Toshiyuki; Komatsu, Hideyuki; Shimoda, Keiji Chemistry of Materials, Vol. 28, Issue 12 https://doi.org/10.1021/acs.chemmater.5b05041	journal	June 2016
A silver catalyst activated by stacking faults for the hydrogen evolution reaction Li, Zhe; Fu, Jian-Yu; Feng, Yi Nature Catalysis, Vol. 2, Issue 12 https://doi.org/10.1038/s41929-019-0365-9	journal	October 2019
Room Temperature Electrochemical Redox Reactions of the Defect Perovskite SrFeO _2.5+ _x Nemudry, A.; Weiss, M.; Gainutdinov, I. Chemistry of Materials, Vol. 10, Issue 9 https://doi.org/10.1021/cm980090v	journal	September 1998
P2 Type Layered Solid-State Electrolyte Na ₂ Zn ₂ TeO ₆ : Crystal Structure and Stacking Faults Li, Xinyu; Bianchini, Federico; Wind, Julia Journal of The Electrochemical Society, Vol. 166, Issue 15 https://doi.org/10.1149/2.1231915jes	journal	January 2019
Understanding the Structural and Electronic Properties of Bismuth Trihalides and Related Compounds Deng, Zeyu; Wei, Fengxia; Wu, Yue Inorganic Chemistry, Vol. 59, Issue 6 https://doi.org/10.1021/acs.inorgchem.9b03214	journal	January 2020
Devil is in the Defects: Electronic Conductivity in Solid Electrolytes Gorai, Prashun; Famprikis, Theodosios; Singh, Baltej Chemistry of Materials, Vol. 33, Issue 18 https://doi.org/10.1021/acs.chemmater.1c02345	journal	September 2021
Neue schnelle Ionenleiter vom Typ MI3MIIICl6 (MI = Li, Na, Ag; MIII = In, Y) Steiner, H. -J.; Lutz, H. D. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 613, Issue 7 https://doi.org/10.1002/zaac.19926130104	journal	July 1992
Insights into the Lithium Sub-structure of Superionic Conductors Li ₃ YCl ₆ and Li ₃ YBr ₆ Schlem, Roman; Banik, Ananya; Ohno, Saneyuki Chemistry of Materials, Vol. 33, Issue 1 https://doi.org/10.1021/acs.chemmater.0c04352	journal	January 2021
Effect of stacking faults on diffraction: The structure of lithium metal Berliner, R.; Werner, S. A. Physical Review B, Vol. 34, Issue 6 https://doi.org/10.1103/PhysRevB.34.3586	journal	September 1986
Electron diffraction from crystals containing stacking faults: II Whelan, M. J.; Hirsch, P. B. Philosophical Magazine, Vol. 2, Issue 23 https://doi.org/10.1080/14786435708243208	journal	November 1957
Effects of stacking fault on the diffraction intensities of β-FeSi2 Yamane, Hisanori; Yamada, Takahiro Journal of Alloys and Compounds, Vol. 476, Issue 1-2 https://doi.org/10.1016/j.jallcom.2008.08.078	journal	May 2009
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
Yttrium-89 magic angle spinning NMR study of rare-earth pyrochlores: paramagnetic shifts in the solid state Grey, Clare P.; Smith, Mark E.; Cheetham, Anthony K. Journal of the American Chemical Society, Vol. 112, Issue 12 https://doi.org/10.1021/ja00168a007	journal	June 1990
Revised values of effective ionic radii Shannon, R. D.; Prewitt, C. T. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 26, Issue 7 https://doi.org/10.1107/S0567740870003576	journal	July 1970
Scandium and Yttrium Environments in Aluminosilicate Glasses Unveiled by ⁴⁵ Sc/ ⁸⁹ Y NMR Spectroscopy and DFT Calculations: What Structural Factors Dictate the Chemical Shifts? Jaworski, Aleksander; Charpentier, Thibault; Stevensson, Baltzar The Journal of Physical Chemistry C, Vol. 121, Issue 34 https://doi.org/10.1021/acs.jpcc.7b05471	journal	August 2017
Cation Disorder in Pyrochlore Ceramics: ⁸⁹ Y MAS NMR and First-Principles Calculations Reader, Simon W.; Mitchell, Martin R.; Johnston, Karen E. The Journal of Physical Chemistry C, Vol. 113, Issue 43 https://doi.org/10.1021/jp906764e	journal	October 2009
Ionic Transport in Potential Coating Materials for Mg Batteries Chen, Tina; Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele Chemistry of Materials, Vol. 31, Issue 19 https://doi.org/10.1021/acs.chemmater.9b02692	journal	September 2019
Lesson Learned from NMR: Characterization and Ionic Conductivity of LGPS-like Li ₇ SiPS ₈ Harm, Sascha; Hatz, Anna-Katharina; Moudrakovski, Igor Chemistry of Materials, Vol. 31, Issue 4 https://doi.org/10.1021/acs.chemmater.8b04051	journal	January 2019
High power lithium ion battery materials by computational design Adams, Stefan; Rao, R. Prasada physica status solidi (a), Vol. 208, Issue 8 https://doi.org/10.1002/pssa.201001116	journal	July 2011
Bond softness sensitive bond-valence parameters for crystal structure plausibility tests Chen, Haomin; Adams, Stefan IUCrJ, Vol. 4, Issue 5 https://doi.org/10.1107/S2052252517010211	journal	August 2017
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Influence of Anion Charge on Li Ion Diffusion in a New Solid-State Electrolyte, Li ₃ LaI ₆ Xu, Zhenming; Chen, Xin; Liu, Ke Chemistry of Materials, Vol. 31, Issue 18 https://doi.org/10.1021/acs.chemmater.9b02075	journal	August 2019
Material Design Strategy for Halide Solid Electrolytes Li ₃ MX ₆ (X = Cl, Br, and I) for All-Solid-State High-Voltage Li-Ion Batteries Kim, Kwangnam; Park, Dongsu; Jung, Hun-Gi Chemistry of Materials, Vol. 33, Issue 10 https://doi.org/10.1021/acs.chemmater.1c00555	journal	May 2021
FAULTS : a program for refinement of structures with extended defects Casas-Cabanas, Montse; Reynaud, Marine; Rikarte, Jokin Journal of Applied Crystallography, Vol. 49, Issue 6 https://doi.org/10.1107/S1600576716014473	journal	November 2016
A General Recursion Method for Calculating Diffracted Intensities from Crystals Containing Planar Faults Treacy, M. M. J.; Newsam, J. M.; Deem, M. W. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 433, Issue 1889 https://doi.org/10.1098/rspa.1991.0062	journal	June 1991
Recent advances in magnetic structure determination by neutron powder diffraction Rodríguez-Carvajal, Juan Physica B: Condensed Matter, Vol. 192, Issue 1-2 https://doi.org/10.1016/0921-4526(93)90108-I	journal	October 1993
TOPAS and TOPAS-Academic : an optimization program integrating computer algebra and crystallographic objects written in C++ Coelho, Alan A. Journal of Applied Crystallography, Vol. 51, Issue 1 https://doi.org/10.1107/S1600576718000183	journal	February 2018
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Optimization methods for finding minimum energy paths Sheppard, Daniel; Terrell, Rye; Henkelman, Graeme The Journal of Chemical Physics, Vol. 128, Issue 13 https://doi.org/10.1063/1.2841941	journal	April 2008
First principles methods using CASTEP Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6 https://doi.org/10.1524/zkri.220.5.567.65075	journal	January 2005
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
All-electron magnetic response with pseudopotentials: NMR chemical shifts Pickard, Chris J.; Mauri, Francesco Physical Review B, Vol. 63, Issue 24 https://doi.org/10.1103/PhysRevB.63.245101	journal	May 2001
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials Yates, Jonathan R.; Pickard, Chris J.; Mauri, Francesco Physical Review B, Vol. 76, Issue 2 https://doi.org/10.1103/PhysRevB.76.024401	journal	July 2007
Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation Yates, Jonathan R.; Pickard, Chris J.; Payne, Mike C. The Journal of Chemical Physics, Vol. 118, Issue 13 https://doi.org/10.1063/1.1541625	journal	April 2003
NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations Sadoc, Aymeric; Body, Monique; Legein, Christophe Physical Chemistry Chemical Physics, Vol. 13, Issue 41 https://doi.org/10.1039/c1cp21253b	journal	January 2011

Similar Records

Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor

Journal Article · 2022 · J. Am. Chem. Soc. · OSTI ID:1871733

Sebti, Elias; Evans, Hayden A.; Chen, Hengning; +11 more

Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor

Journal Article · 2022 · Journal of the American Chemical Society · OSTI ID:1871733

Sebti, Elias; Evans, Hayden A.; Chen, Hengning; +11 more

Halide Superionic Conductors for All-Solid-State Batteries: Effects of Synthesis and Composition on Lithium-Ion Conductivity

Journal Article · 2024 · ACS Energy Letters · OSTI ID:1871733

Yang, Shuhao; Kim, Se Young; Chen, Guoying

Title: Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor

Citation Formats

References (85)

Similar Records

Related Subjects