Advances in Materials Physics: Stability, Electronic and Magnetic Properties of KFeF3, KCoF3, and KNiF3 Fluoroperovskites within GGA+U and Modified Beck Johnson mBJ Approaches
The electronic and magnetic ground states properties of KFeF3, KCoF3 and KNiF3 Fluorides are studied using the Full-potential Linear Augmented Plane Wave (FP-LAPW) within Linear Muffin-Tin orbitals functional Theory. Features such as Lattices equilibrium, Bulk modulus, and its pressure derivatives are reported for two crystal phases (Cubic Pm-3m, and 4H-Hexagonal P63/mmc). Exchange–correlation effects are treated by the generalized gradient approximation GGA+U and Modified Beck Johnson mBj-GGA potential. The calculated structural parameters by DFT+U (U-Hubbard corrections) and analytical methods are found consistent with the experiments and theoreticals works. The KMF3 (M= Fe, Co, and Ni) family of Fluorides has been found to exhibit the ferromagnetic (FM) character. This behavior is confirmed by the spin-polarized electronic band structures and density of state plots. The current results make them potential multifonctional candidates for optoelectronic and spintronic applications.
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