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First-principles calculation of the structural,electronic,and magnetic properties of cubic perovskite RbXF_3(X = Mn,V,Co,Fe)
Authors:Muhammad Raza ur rehman Hashmi  Muhammad Zafar  M Shakil  Atif Sattar  Shabbir Ahmed  S A Ahmad
Institution:1.Simulation Laboratory, Department of Physics, The Islamia University of Bahawalpur, 63100, Pakistan;2.Department of Physics, Hafiz Hayat Campus, University of Gujrat, Gujrat, Pakistan
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 RbXF_3(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 RbXF_3.Cohesive energies and the magnetic moments of RbXF_3 have also been calculated.The calculated electronic properties show the half-metallic nature of RbCoF_3 and RbFeF_3,making these materials suitable for spintronic applications.
Keywords:fluoroperovskites  half-metallic ferromagnetism  density functional theory  electronic structures  
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