First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry

Soo Kim; Vinay I. Hegde; Zhenpeng Yao; Zhi Lu; Maximilian Amsler; Jiangang He; Shiqiang Hao; Jason R. Croy; Eungje Lee; Michael M. Thackeray; Chris Wolverton

doi:10.1021/acsami.8b00394

First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry

ACS Applied Materials & Interfaces ◽

10.1021/acsami.8b00394 ◽

2018 ◽

Vol 10 (16) ◽

pp. 13479-13490 ◽

Cited By ~ 10

Author(s):

Soo Kim ◽

Vinay I. Hegde ◽

Zhenpeng Yao ◽

Zhi Lu ◽

Maximilian Amsler ◽

...

Keyword(s):

First Principles ◽

First Principles Study ◽

Cobalt Spinel ◽

Spinel Oxides ◽

Lithium Cobalt

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First-principles study of cation distribution in eighteen closed-shell AIIB2IIIO4 and AIVB2IIO4 spinel oxides

Physical Review B ◽

10.1103/physrevb.63.045112 ◽

2001 ◽

Vol 63 (4) ◽

Cited By ~ 141

Author(s):

Su-Huai Wei ◽

S. Zhang

Keyword(s):

First Principles ◽

Cation Distribution ◽

Closed Shell ◽

First Principles Study ◽

Spinel Oxides

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First-principles Study on Low Index Surface Structure Optimization and Surface Energy of LiMn2O4 Spinel Oxides

Acta Chimica Sinica ◽

10.6023/a21050213 ◽

2021 ◽

Vol 79 (8) ◽

pp. 1058

Author(s):

Yuan Lu ◽

Jifen Wang ◽

Huaqing Xie

Keyword(s):

Surface Energy ◽

Surface Structure ◽

First Principles ◽

Structure Optimization ◽

Limn2o4 Spinel ◽

First Principles Study ◽

Spinel Oxides

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Prediction of ground-state structures and order-disorder phase transitions in II-III spinel oxides: A combined cluster-expansion method and first-principles study

Physical Review B ◽

10.1103/physrevb.73.184117 ◽

2006 ◽

Vol 73 (18) ◽

Cited By ~ 64

Author(s):

Atsuto Seko ◽

Koretaka Yuge ◽

Fumiyasu Oba ◽

Akihide Kuwabara ◽

Isao Tanaka

Keyword(s):

Phase Transitions ◽

Cluster Expansion ◽

Ground State ◽

First Principles ◽

Expansion Method ◽

First Principles Study ◽

Cluster Expansion Method ◽

Spinel Oxides ◽

Ground State Structures

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FIRST-PRINCIPLES STUDY OF MAGNETISM AND HALF-METALLIC PROPERTIES OF THE D0 QUATERNARY HEUSLER ALLOYS BANYO (Y = K, RB AND CS)

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782012006x ◽

2020 ◽

Vol 111 (11-12(6)) ◽

pp. 819-819

Author(s):

S. BENATMANE ◽

S. CHERID

Keyword(s):

First Principles ◽

Heusler Alloys ◽

Half Metallic ◽

First Principles Study ◽

Quaternary Heusler Alloys

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INSIGHT INTO STRUCTURAL, ELECTRONIC, MAGNETIC AND ELASTIC PROPERTIES OF FULL-HEUSLER ALLOYS CO2YPB (Y = TI, V, FE AND MO): A ﬁRST-PRINCIPLES STUDY

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782017005x ◽

2020 ◽

Vol 112 (5-6(9)) ◽

pp. 312-312

Author(s):

A. ZITOUNI ◽

G. REMIL ◽

B. BOUADJEMI ◽

W. BENSTAALI ◽

T. LANTRI ◽

...

Keyword(s):

Elastic Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Study ◽

Full Heusler ◽

Full Heusler Alloys ◽

Insight Into

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First-Principles Study of Mn-rich Ni-Mn-Ga Alloys: Effect of Disorder on Martensitic Transformation

Shape Memory Alloys ◽

10.21741/9781644900017-22 ◽

2018 ◽

Keyword(s):

Martensitic Transformation ◽

First Principles ◽

First Principles Study ◽

Effect Of Disorder

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Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03690k ◽

2020 ◽

Vol 22 (36) ◽

pp. 20914-20921 ◽

Cited By ~ 1

Author(s):

Rajmohan Muthaiah ◽

Jivtesh Garg

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

High Thermal Conductivity ◽

Biaxial Strain ◽

Length Scales ◽

First Principles Study ◽

Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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Adjustable electronic and optical properties of BlueP/MoS2 van der Waals heterostructure by external strain: a first-principles study

Nanotechnology ◽

10.1088/1361-6528/ab978b ◽

2020 ◽

Vol 31 (37) ◽

pp. 375706 ◽

Cited By ~ 1

Author(s):

Fei Yang ◽

Junnan Han ◽

Le Zhang ◽

Xianhong Tang ◽

Zhenguo Zhuo ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Van Der Waals ◽

Electronic And Optical Properties ◽

First Principles Study ◽

Van Der Waals Heterostructure ◽

External Strain

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Strain effect on electronic structure and thermoelectric properties of orthorhombic SnSe: A first principles study

AIP Advances ◽

10.1063/1.4936636 ◽

2015 ◽

Vol 5 (11) ◽

pp. 117147 ◽

Cited By ~ 22

Author(s):

Do Duc Cuong ◽

S. H. Rhim ◽

Joo-Hyong Lee ◽

Soon Cheol Hong

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

First Principles ◽

Strain Effect ◽

First Principles Study

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External uniaxial compressive strain induced built-in electric field in bilayer two-dimensional As2S3 for photocatalytic water splitting: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2020.147701 ◽

2021 ◽

Vol 535 ◽

pp. 147701 ◽

Cited By ~ 1

Author(s):

Xuefei Liu ◽

Bing Lv ◽

Zhao Ding ◽

Zijiang Luo

Keyword(s):

Electric Field ◽

Water Splitting ◽

First Principles ◽

Compressive Strain ◽

Two Dimensional ◽

Photocatalytic Water Splitting ◽

First Principles Study

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