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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

IMPACT FACTOR 2018: 0.975
5-year IMPACT FACTOR: 1.021

CiteScore 2018: 1.20

SCImago Journal Rank (SJR) 2018: 0.327
Source Normalized Impact per Paper (SNIP) 2018: 0.391

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Volume 223, Issue 10-11


Structure, Electronic Structure and Defect Formation Energies of LixCo1-yNiyO2 as a Function of x (0<x<1) and y (y = 0, 0.5, 1)

Sonja Laubach / Stefan Laubach / P. C. Schmidt / Melanie Gröting / Karsten Albe / Wolfram Jaegermann / Walter Wolf
Published Online: 2009-12-04 | DOI: https://doi.org/10.1524/zpch.2009.6082


LixCoO2 and LixNiO2 (0.5<x<1) are prototype cathode materials in lithium ion batteries.Both systems show degradation and fatigue during electrochemical cycling. We have performed band structure calculations based on density-functional theory for a series of compounds Lix(Co,Ni)O2 (0<x<1). The distribution of the transition metals (TM) cobalt and nickel on TM sites as well as the electronic structure of these compounds is investigated with focus on the change of oxidation states of cobalt, nickel and oxygen during lithium de-intercalation. We also study the total energy as a function of the lithium content x, including the vibrational energy Ev and the formation energy of lithium vacancies E(VLi). It is found that Ev is small compared to E(VLi) and that E(VLi) is increasing with increasing x for all systems.

Keywords: Defect Formation Energies; Electronic Structure; Cobalt; Lithium; Nickel

About the article

* Correspondence address: Technische Universität Darmstadt, Eduard-Zintl-Institut, Petersenstr. 20, 64287 Darmstadt, Deutschland,

Published Online: 2009-12-04

Published in Print: 2009-12-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 223, Issue 10-11, Pages 1327–1340, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2009.6082.

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