Theoretical Assessment of the First Cycle Transition, Structural Stability and Electrochemical Properties of Li2FeSiO4 as a Cathode Material for Li-ion Battery


1 Ceramic, Material and Energy Research Center

2 Materials Engineering, Sharif University of Technology


Lithium iron orthosilicate (Li2FeSiO4) with Pmn21 space group is theoritically investigated as a chathode material of Li-ion batteries using density functional theory (DFT) calculations. PBE-GGA (+USIC), WC-GGA, L(S)DA (+USIC) and mBJ+LDA(GGA) methods under spin-polarization ferromagnetic (FM) and anti-ferromagnetic (AFM) procedure are used to investigate the material properties, including structural parameters, theoretical reaction voltage (TRV), magnetic state and electerical properties (based on density of states, DOS).  Theoretical structural assessments carried out in this research imply electrochemical reversibility and structural stability of Li2FeSiO4.  Based on DFT calculations, switch between magnetic states are proposed to account for the experimentally observed extra oxidation voltage in the first cycle.


Main Subjects

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Volume 3, Issue 4 - Serial Number 11
November 2017
Pages 25-33
  • Receive Date: 21 November 2017
  • Revise Date: 14 July 2019
  • Accept Date: 11 March 2018
  • First Publish Date: 11 March 2018