First principles study of Jahn–Teller effects in LixMnPO4

Theoretical study on the electronic and optical properties of Ce3+-doped TiO2 photocatalysts

“…As we know, in an octahedral crystal field environment, the five 3d orbitals of a transitional metal atom are no longer degenerate, but split into a triplet (t 2g ) and a doublet (e g ). The J-T effect is often encountered in octahedral compound of the transition metal, especially when an odd number of electrons occupy the e g orbitals [43]. The J-T effects have been analyzed using the PDOS of 3d orbitals (t 2g and e g ) of Ti ions, and the results are shown in the Fig.…”

The influence of temperature on a nutty-cake structural material: LiMn1−xFexPO4 composite with LiFePO4 core and carbon outer layer for lithium-ion battery

“…Although Sample-550 shows the highest initial discharge capacity of 122.8 mAh g À1 , it falls rapidly to 105 mAh g À1 after the 6th cycle. We conclude that the initial capacity fade of Sample-550 is due to the JahneTeller distortion [26,27] which could induce volume and cell distortion. As a result, the rapid mechanical degradation of the electrode directly leads to the rapid capacity fade during the charge/discharge process.…”

Enhanced kinetic behaviors of LiMn0.5Fe0.5PO4/C cathode material by Fe substitution and carbon coating

“…The bigger the potential separation between anodic and cathodic current peaks is, the higher the degree of irreversibility is. The degree of irreversibility of Mn 3+ /Mn 2+ couple is severer than that of Fe 3+ /Fe 2+ couple, which is likely owing to the Jahn-Teller distortion around trivalent Mn [41], the resultant within the charging process. The degree of irreversibility could qualitatively describe phase transitions in the LiMn x Fe 1-x PO 4 system.…”