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An ab-initio evaluation of layered oxide cathode materials for Li-ion batteries: LiMO2
  • Mohammad Mahdi Kalantarian,
  • Hatef Yousefi Mashhour,
  • Massoud Momeni
Mohammad Mahdi Kalantarian
Materials and Energy Research Center, Tehran, Iran

Corresponding Author:kalantarian@gmail.com

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Hatef Yousefi Mashhour
Materials and Energy Research Center, Tehran, Iran
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Massoud Momeni
Material science department, Sharif University of Technology, Tehran, Iran

Abstract

Investigations of layered oxide cathode materials by density functional theory , using GGA(+U) are performed. Structural properties and stability are evaluated by considering the c axis of unit-cell as an indicator. Calculated force on the transition metal atoms is used as a simple indicator for cycling stability (cycle-ability). Requirement of stability in conditions of relevant atoms is proposed here as a new approach for ab-initio evaluation of cycle-ability. Comparison among the oxide cathodes show the best structural properties, stability and conductivity belong to LiMn1/3Co1/3Ni1/3O2.