Electron Leakage through Extended Defects in Inorganic Solid Electrolyte Interphase -- a Non-Equilibrium Green's Function/Density Functional Theory Study

ECS Meeting Abstracts ◽

10.1149/ma2021-017458mtgabs ◽

2021 ◽

Vol MA2021-01 (7) ◽

pp. 458-458

Author(s):

Manuel Smeu ◽

Kevin Leung

Keyword(s):

Density Functional Theory ◽

Solid Electrolyte ◽

Density Functional ◽

Solid Electrolyte Interphase ◽

Extended Defects ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electron Leakage ◽

Non Equilibrium Green’S Function ◽

Function Density

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Electrical and Lithium Ion Dynamics in Three Main Components of Solid Electrolyte Interphase from Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp112202s ◽

2011 ◽

Vol 115 (14) ◽

pp. 7044-7049 ◽

Author(s):

Y. C. Chen ◽

C. Y. Ouyang ◽

L. J. Song ◽

Z. L. Sun

Keyword(s):

Density Functional Theory ◽

Solid Electrolyte ◽

Density Functional ◽

Solid Electrolyte Interphase ◽

Lithium Ion ◽

Ion Dynamics ◽

Density Functional Theory Study ◽

Functional Theory ◽

Main Components

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Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model

ACS Applied Materials & Interfaces ◽

10.1021/acsami.0c16463 ◽

2020 ◽

Vol 12 (49) ◽

pp. 54752-54762

Author(s):

Hong-Kang Tian ◽

Randy Jalem ◽

Bo Gao ◽

Yuta Yamamoto ◽

Shunsuke Muto ◽

...

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Solid Electrolyte ◽

Density Functional ◽

Ion Transfer ◽

Interface Model ◽

Density Functional Theory Study ◽

Functional Theory ◽

Solid State Batteries ◽

All Solid State Batteries

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Defect chemistry in cubic Li6.25Al0.25La3Zr2O12 solid electrolyte: A density functional theory study

Solid State Ionics ◽

10.1016/j.ssi.2019.04.023 ◽

2019 ◽

Vol 338 ◽

pp. 74-79 ◽

Author(s):

Ashkan Moradabadi ◽

Payam Kaghazchi

Keyword(s):

Density Functional Theory ◽

Solid Electrolyte ◽

Density Functional ◽

Defect Chemistry ◽

Density Functional Theory Study ◽

Functional Theory

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A combined nonequilibrium Green’s function/density-functional theory study of electrical conducting properties of artificial DNA duplexes

Computational Materials Science ◽

10.1016/j.commatsci.2011.08.022 ◽

2012 ◽

Vol 53 (1) ◽

pp. 416-424 ◽

Author(s):

Akisumi Okamoto ◽

Yaku Maeda ◽

Takayuki Tsukamoto ◽

Yasuyuki Ishikawa ◽

Noriyuki Kurita

Keyword(s):

Density Functional Theory ◽

Green's Function ◽

Density Functional ◽

Dna Duplexes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nonequilibrium Green's Function ◽

Artificial Dna ◽

Electrical Conducting ◽

Function Density

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Metallic behavior and negative differential resistance properties of (InAs)n(n = 2 − 4) molecule cluster junctionsviaa combined non–equilibrium Green's function and density functional theory study

Journal of Applied Physics ◽

10.1063/1.4885039 ◽

2014 ◽

Vol 115 (23) ◽

pp. 233712 ◽

Author(s):

Qi Wang ◽

Jianbing Zhang ◽

Rong Li ◽

Yuanlan Xu ◽

Xiangshui Miao ◽

...

Keyword(s):

Density Functional Theory ◽

Green's Function ◽

Negative Differential Resistance ◽

Density Functional ◽

Differential Resistance ◽

Density Functional Theory Study ◽

Metallic Behavior ◽

Functional Theory ◽

Non Equilibrium Green’S Function ◽

Non Equilibrium

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Effect of chemical substitution on polytypes and extended defects in chalcopyrites: A density functional theory study

Journal of Applied Physics ◽

10.1063/5.0038565 ◽

2021 ◽

Vol 129 (2) ◽

pp. 025703

Author(s):

Kanghyeon Park ◽

Byeong-Hyeon Jeong ◽

Hui Yeor Lim ◽

Ji-Sang Park

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Extended Defects ◽

Density Functional Theory Study ◽

Functional Theory ◽

Chemical Substitution

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A combined Green’s function/density-functional theory study of electrical conducting properties of solvated single molecules tethered to Au electrodes

Chemical Physics Letters ◽

10.1016/j.cplett.2011.11.060 ◽

2012 ◽

Vol 521 ◽

pp. 39-44 ◽

Author(s):

Yasuhiro Hoshiba ◽

Yaku Maeda ◽

Katsuhiro Hamada ◽

Shouichi Fukuoka ◽

Yasuyuki Ishikawa ◽

...

Keyword(s):

Density Functional Theory ◽

Green’S Function ◽

Green's Function ◽

Density Functional ◽

Single Molecules ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electrical Conducting ◽

Function Density

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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