First-principles calculation of the structural, electronic, and magnetic properties of cubic perovskite RbXF3 (X = Mn, V, Co, Fe). (28th September 2016) - Raza ur rehman Hashmi, Muhammad
Abstract: First-principles calculations by means of the full-potential linearized augmented plane wave method using the generalized gradient approximation with correlation effect correction (GGA+ U ) within the framework of spin polarized density functional theory (DFT+ U ) are used to study the structural, electronic, and magnetic properties of cubic perovskite compounds Rb X F3 ( X = Mn, V, Co, and Fe). It is found that the calculated structural parameters, i.e., lattice constant, bulk modulus, and its pressure derivative are in good agreement with the previous results. Our results reveal that the strong spin polarization of the 3d states of the X atoms is the origin of ferromagnetism in Rb X F3 . Cohesive energies and the magnetic moments of Rb X F3 have also been calculated. The calculated electronic properties show the half-metallic nature of RbCoF3 and RbFeF3, making these materials suitable for spintronic applications.