Benefits of Ga, Ge and As substitution in Li₂FeSiO₄: a first-principles exploration of the structural, electrochemical and capacity properties

Herein, the feasibility of Fe substitution by Ga, Ge and As in Li2FeSiO4 in modulating its structural, mechanical, electrochemical, capacity and electronic properties was systematically studied via first-principles calculations based on density functional theory within the generalized gradient approximation with Hubbard corrections (GGA+U).