Density functional studies of olivine-type LiFePO4 and NaFePO4 as positive electrode materials for rechargeable lithium and sodium ion batteries

Abstract

Olivine-type LiFePO 4 is a positive electrode material for rechargeable Li ion batteries with

Re-evaluation of experimental measurements for the validation of electronic band structure calculations for LiFePO4 and FePO4

“…As mentioned above, HSE06 has recently been applied to LiFePO 4 and related olivine phosphates and has been proven to be superior to GGA+U. [29][30][31] However, as another most reliable functional for electronic structure calculations and band gap determinations, 32,50 sX-LDA does not appear to have been used as extensively for electronic band structure calculation for either LiFePO 4 /FePO 4 or other olivine phosphates. In this study, sX-LDA and HSE06 with NM and AFM congurations have been conducted for comparison.…”

“…More recently, the hybrid functional Heyd-Scuseria-Ernzerhof (HSE06) has also been used in the investigation of the electronic structure of LiFePO 4 . [28][29][30][31] Improved accuracy on the prediction of the band gap and the character near the Fermi level was found compared with GGA+U, along with an increase in computational cost.…”

Computational Studies of Electrode Materials in Sodium‐Ion Batteries

“…Diffusion : Computations were performed to study Na + migration along several possible pathways, such as [010], [001], and [101], in olivine NaMPO 4 . The Na + migration along [010] channels ( Figure 10 a) was calculated to have the lowest migration energy of 0.28 or 0.38 eV at desodiated or sodiated states of Na x FePO 4 (Figure b), respectively, compared to higher energy barriers of >1.5 eV along [001] and [101] . Therefore, olivine Na x FePO 4 has the same diffusion mechanism as Li x FePO 4 .…”

Data‐Driven Materials Exploration for Li‐Ion Conductive Ceramics by Exhaustive and Informatics‐Aided Computations

“…We also evaluate the Li migration energies for all 400 compounds (Dataset 1) by using fast force‐field (FF) calculations. As mentioned before, first‐principles DFT approaches can precisely evaluate the Li migration energies for various inorganic solid‐state compounds by nudged elastic band (NEB) and/or first‐principles molecular dynamics (FPMD) techniques . However, these techniques have large computational demands, and the exhaustive evaluation of materials properties is thus technically difficult.…”