Ab-Initio calculation at the Tight Binding modified Beck Johnson TB-mBJ-GGA level were performed in order to study the Ferromagnetic (FM) behaviour on TiFeF3 and TlFeF3 Fluorides with cubic perovskite structure ABF3 in comparison with the GGA+U approache based on DFT+U description. U: Hubbard Hamiltonian is On-Site Coulomb interaction correction. The stability of ferromagnetic (FM) ordering and disordered magnetic moment configurations has been explored. Structure parameters, bulk modulus, and its pressure derivative theoretically investigated at the Ab-Initio level using a plane wave basis set WC-GGA, PBE –GGA, PBEsol –GGA, and PBE-GGA+U to treat exchange correlation function. Electonic states and magnetic properties are given within GGA+U and TB-mBJ-GGA approaches. Our results agree very well with the theoretical and experimental works.
Fluorides, DFT+U Description, GGA+U, TB-mBJ-GGA, Magnetic Moment
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