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

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.

GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

“…This is supported by the non-negative or positive values of the net magnetic moments (MM) of the ThMn 2 Si 2 and ThMn 2 Ge 2 compounds by both the PBE–GGA and GGA + U approximations. Due to the compounds’ ferromagnetic nature, both in this study and in earlier research [ 13 , 16 , 21 , 22 , 28 , 30 , 31 ], the parallel magnetic moment was the primary focus of our work. Furthermore, the calculation due to the GGA + U approximation provided a value with a higher scale or magnitude, compared with other currently known potentials, as it frequently dealt with d-shell-localized electrons of the Mn atom and raised its MM to some level in comparison with the PBE–GGA approximation.…”

“…Only PM phase energy is provided for both of these reported compounds; the remaining parameters were calculated by PBE–GGA potentials and derived in the FM phase, as in a prior study [ 31 ]. Furthermore, in the FM phase, both compounds were stabilized.…”

“…The biggest vector (Gmax) in the charge density’s Fourier expansion has a magnitude of 12 atom units (a.u.) −1 [ 28 , 29 , 30 , 31 ]. We employed energy convergence with the value 0.0001 Ry and charge convergence with the value 0.001 e for the self-consistency cycle.…”

Structural, Thermoelectric, Electronic, and Magnetic Properties of Pristine Intermetallic Rare-Earth-Based XMn2Si2 (X=Dy, Er) Compounds

“…6,7 Usually, the magnetoresistance is metallic thin films, which are able to vary the resistivity in relation to the external field. [8][9][10][11][12][13][14] The G-MR are diverse applications like spin values, spin filter, are also a key role in the major magnetic field sensor. 15,16 Many symmetries of intermetallic phases (Zintl) are found and are more important for the material magnetic properties, which are a highly valuable phase for the single-molecule magnetics and read head.…”

“…However, these are employed in previous research to examine different physical aspects of intermetallic (zintl phase) compounds. [7][8][9][10]12,14,16 Recent years have seen a lot of research interest in the ternary intermetallic compounds with the stoichiometric ratio of 1:2:2 and a formula with representation RT 2 X 2 where (R)-rare Earths, (T)-transition metals and (X)-p block elements, respectively. 18 Due to the presence of wide range of intriguing physical features, including superconductivity, effect of heavy fermion, intermediate valence, magnetic complex structures along with several transitions, and so on.…”