Structures, Li+mobilities, and interfacial properties of solid electrolytes Li3PS4and Li3PO4from first principles

N. D. Lepley; N. A. W. Holzwarth; Yaojun A. Du

doi:10.1103/physrevb.88.104103

Structures, Li+mobilities, and interfacial properties of solid electrolytes Li3PS4and Li3PO4from first principles

Physical Review B ◽

10.1103/physrevb.88.104103 ◽

2013 ◽

Vol 88 (10) ◽

Cited By ~ 92

Author(s):

N. D. Lepley ◽

N. A. W. Holzwarth ◽

Yaojun A. Du

Keyword(s):

First Principles ◽

Solid Electrolytes ◽

Interfacial Properties

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A first-principles investigation of interfacial properties and electronic structure of SiO2/Al interface

Computational Materials Science ◽

10.1016/j.commatsci.2020.110228 ◽

2021 ◽

Vol 188 ◽

pp. 110228

Author(s):

Wenlong Zhang ◽

Daihong Xiao ◽

Dongyan Ding

Keyword(s):

Electronic Structure ◽

First Principles ◽

Interfacial Properties

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First-Principles DFT Study on Inverse Ruddlesden–Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li+-Ion Batteries

Chemistry of Materials ◽

10.1021/acs.chemmater.1c00124 ◽

2021 ◽

Author(s):

Randy Jalem ◽

Yoshitaka Tateyama ◽

Kazunori Takada ◽

Masanobu Nakayama

Keyword(s):

Solid State ◽

First Principles ◽

Solid Electrolytes ◽

Dft Study ◽

Li Ion Batteries ◽

Li Ion

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Li-ion site disorder driven superionic conductivity in solid electrolytes: a first-principles investigation of β-Li3PS4

Journal of Materials Chemistry A ◽

10.1039/c6ta07713g ◽

2017 ◽

Vol 5 (3) ◽

pp. 1153-1159 ◽

Cited By ~ 25

Author(s):

Gopi Krishna Phani Dathar ◽

Janakiraman Balachandran ◽

Paul R. C. Kent ◽

Adam J. Rondinone ◽

P. Ganesh

Keyword(s):

First Principles ◽

Solid Electrolytes ◽

Energy Landscape ◽

Ionic Transport ◽

Vibrational Entropy ◽

Schematic Representation ◽

Configurational Energy ◽

Superionic Conductivity ◽

Site Disorder ◽

Li Ion

A schematic representation of the configurational energy landscape linking configurational and vibrational entropy to ionic transport.

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Interfacial properties of Cu7S4/MnS heterostructure from first-principles calculations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2019.05.046 ◽

2019 ◽

Vol 134 ◽

pp. 141-148

Author(s):

Jie Deng ◽

Zong-Yan Zhao ◽

Zhi-Gang Duan

Keyword(s):

First Principles ◽

Interfacial Properties ◽

First Principles Calculations

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Interfacial properties and Li-ion dynamics between Li3OCl solid electrolyte and Li metal anode for all solid state Li metal batteries from first principles study

Electrochimica Acta ◽

10.1016/j.electacta.2020.135622 ◽

2020 ◽

Vol 334 ◽

pp. 135622

Author(s):

M.S. Wu ◽

B. Xu ◽

W.W. Luo ◽

B.Z. Sun ◽

C.Y. Ouyang

Keyword(s):

Solid State ◽

Solid Electrolyte ◽

First Principles ◽

Interfacial Properties ◽

Ion Dynamics ◽

Metal Anode ◽

First Principles Study ◽

Li Ion ◽

Li Metal Anode

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Energetics of Dendrite Propagation in Garnet Solid Electrolytes Using First-Principles Simulations

ECS Meeting Abstracts ◽

10.1149/ma2017-02/4/343 ◽

2017 ◽

Keyword(s):

First Principles ◽

Solid Electrolytes

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First-Principles Calculation Study of Na+ Superionic Conduction Mechanism in W- and Mo-Doped Na3SbS4 Solid Electrolytes

Chemistry of Materials ◽

10.1021/acs.chemmater.0c02318 ◽

2020 ◽

Vol 32 (19) ◽

pp. 8373-8381

Author(s):

Randy Jalem ◽

Akitoshi Hayashi ◽

Fumika Tsuji ◽

Atsushi Sakuda ◽

Yoshitaka Tateyama

Keyword(s):

First Principles ◽

Solid Electrolytes ◽

Conduction Mechanism ◽

First Principles Calculation ◽

Superionic Conduction

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First Principles Calculations on Electron Conduction Paths in Solid Electrolytes: Toward an Understanding of the Working Mechanism of Atomic Switches

Journal of the Japan Institute of Metals and Materials ◽

10.2320/jinstmet.73.577 ◽

2009 ◽

Vol 73 (8) ◽

pp. 577-582

Author(s):

S. Watanabe ◽

T. K. Gu ◽

Z. C. Wang ◽

T. Tada

Keyword(s):

First Principles ◽

Solid Electrolytes ◽

First Principles Calculations ◽

Working Mechanism ◽

Electron Conduction

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Interfacial properties and fracture behavior of the L12-Al3Sc||Al interface: Insights from a first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2020.146017 ◽

2020 ◽

Vol 515 ◽

pp. 146017 ◽

Cited By ~ 4

Author(s):

Xieyi Zhang ◽

Xianwei Ren ◽

Hao Li ◽

Yongxing Zhao ◽

Yuanchun Huang ◽

...

Keyword(s):

First Principles ◽

Fracture Behavior ◽

Interfacial Properties ◽

First Principles Study

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Interfacial properties of NM/CeO2(111) (NM = noble metal atoms or clusters of Pd, Pt and Rh): a first principles study

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/22/47/475003 ◽

2010 ◽

Vol 22 (47) ◽

pp. 475003 ◽

Cited By ~ 22

Author(s):

Zhansheng Lu ◽

Zongxian Yang

Keyword(s):

Noble Metal ◽

First Principles ◽

Interfacial Properties ◽

First Principles Study ◽

Metal Atoms

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