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- Title
Impact of 3d-transition metal [T = Sc, Ti, V, Cr, Mn, Fe, Co] on praseodymium perovskites PrTO<sub>3</sub>: standard spin-polarized GGA and GGA+U investigations.
- Authors
Saad H-E, M Musa
- Abstract
Generalized gradient approximation (GGA) computations based on the first-principles density functional theory (DFT) are executed to gain insight into the structural stability and physical properties of the 3d-transition-metal-based praseodymium series of perovskite compounds PrTO3. Correspondingly, to investigate the effect of on-site Coulomb repulsion energy, the exchange-correlation version of GGA is implemented via utilizing the (GGA+U) functional. The computed ground state energies ( E 0 ) and equilibrium structural parameters of the varied T-site [T = Sc, Ti, V, Cr, Mn, Fe, Co] in the unit cell of PrTO3 reveal a cubic symmetry (Pm-3m) in all compounds, in a good match with the few existing DFT and experimental literature. Besides, the computed spin-polarized band structures and partial and total density of states (DOS) within GGA predict a half-metallic (HM) behaviour for [T = Sc] perovskite and a metallic nature for the rest [T = Ti, V, Cr, Mn, Fe, Co]. The analysis of E 0 results, DOSs and spin magnetic moments indicates that all perovskites PrTO3 are stable in a ferromagnetic (FM) phase via the double exchange interaction T3+–O2-–T4+. PrTO3 show FM order with fractional values of their total spin magnetic moment per unit cell ( M PrTO 3 ), except [T = Sc] perovskite that gives integer value ( M PrScO 3 ≈ 2.0 μ B ) with HM-FM property. Conversely, it is found that PrTO3 exhibit HM-FM properties when [T = Sc, V, Cr, Mn, Fe] plus GGA+U is applied. Due to the cation–anion hybridizations, Pr3+–O2– and T3+–O2–, both Pr3+ and T3+ ions contribute to the largest part of M PrTO 3 with minor effects coming from O2– ions and interstitials. Furthermore, the three-dimensional and two-dimensional electronic charge density plots of PrTO3 along the (110) plane confirm strong ionic nature along the Pr3+–O2– bonds, whereas the other O2––T3+–O2– bonds have strong covalent character.
- Subjects
PEROVSKITE; PRASEODYMIUM; GROUND state energy; UNIT cell; MAGNETIC moments
- Publication
Bulletin of Materials Science, 2022, Vol 45, Issue 2, p1
- ISSN
0250-4707
- Publication type
Article
- DOI
10.1007/s12034-021-02645-6