Origin of semiconductor and half‐metallic behaviors in the perovskite materials <scp>RbXF₃</scp> (<scp>X</scp> = <scp>Co, Mn, Fe or V</scp>): A <scp>GGA</scp> + <scp>U</scp> approach

Abstract

Abstract In this paper, we study and discuss the structural, and electronic properties of the RbXF3 (X = Co, Mn, V or Fe) Perovskite Materials using the Density Functional Theory (DFT). Also, the origin of both semi‐conductor (SM) and half‐metallic (HM) characters have been outlined. The density functional theory (DFT) has been applied to illustrate the physical properties of the RbXF 3 (X = Co, Mn, Fe or V) perovskite materials. The generalized gradient approximation introduced by Perdew–Burke and Ernzerhof (GGA‐PBE) with Hubbard correction has been used for modeling the physical properties of the RbXF 3 (X = Co, Mn, V or Fe) perovskite compounds. The total and partial densities of states of each solar perovskite RbVF 3 (X = Co, Mn, Fe or V) material have been illustrated and discussed. In addition, the contribution of the different elements: Rb, Co, Mn, Fe, V and F, has been investigated revealing the most contributing ones in the valance and conduction bands. The magnetic behavior of the studied solar perovskites RbVF 3 (X = Co, Mn, Fe or V) materials, has been outlined. It is found that the perovskites RbCoF 3 and RbFeF 3 are half‐metallic, while the materials RbMnF 3 and RbVF 3 exhibit a semi‐conductor behavior.