Abstract
Enhancing the electronic and ionic conductivity in Li compounds can significantly impact the design of batteries. Here, we explore the influence of biaxial strain on the electronic and Li+ ion conductivities of LiFePO4 by performing first-principles calculations. We find that 4% biaxial tensile strain (BTS) leads to 15 times increase in electronic conductivity and 50 times increase in Li+ ion conductivity at 300 K, respectively. Electronic conductivity is enhanced because BTS softens lattice distortions around a polaron, resulting in a reduction of the activation barrier. The extra volume introduced by tensile strain also reduces the barrier of Li+ ion migration.
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