| Popis: |
Magnetic property transition is essential for α-MnO2, since ferromagnets have potential applications compared to antiferromagnets. Herein, the role of various substituents in the anion site (F, N) and cation site (Fe, Cr) on α-MnO2.0.25 H2O is studied using first principle density functional theory calculations. From our calculations, we have shown that cation (Fe and Cr) substitutions are capable of tuning the antiferromagnetic ground state into ferromagnetic state than anion (F and N) substitutions. These results provide key ideas which are an indispensable need for multifunctional usage of this material. |
