Electronic band profiles and magneto-electronic properties of ternary XCu2P2 (X = Ca, Sr) compounds: insight from ab initio calculations

Abstract

Abstract Full-potential augmented plane waves (FP-APW) method is applied to determine the electronic band profiles and magneto-electronic properties of XCu2P2 (X = Ca, Sr) compounds. We have adopted Perdew, Burke and Ernzerhof's generalized gradient approximation (PBE-GGA) along with GGA plus Hubbard U parameter method (GGA+U) as exchange correlation potentials. The physical properties of interest for XCu2P2 (X = Ca, Sr) compounds were analyzed for the first time in the Zintl phase of tetragonal structure with space group I4/mmm (No. 139). From the structural parameters we have found that ferromagnetic phase is more stable as compared to paramagnetic and antiferromagnetic phase. Electronic band profiles predict the metallic nature of these compounds in FM phase. The projected densities of states computed in this work recognize that the bonding is accomplished through hybridization of Cu-3d with P-p states. The evaluated magnetic moments support weak ferromagnetism in these compounds. The compounds of interest are thermodynamically stable. In addition, the cohesive energies and Curie temperatures of the studied compounds were also predicted. Metallic and ferromagnetic nature of XCu2P2 (X = Ca, Sr) compounds predict the important of these compounds in spintronic devices.