Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study

Abstract

Different properties such as the structural, elastic, thermal, electronic, magnetic as well as the Curie temperature and the formation energy of the cubic perovskites PrXO 3 compounds (X = V, Cr, Mn, and Fe) are studied by using the density functional theory based on the full-potential linearized augmented plane wave with local orbitals method with the generalized gradient approximation (GGA) for the exchange correlation potential as applied in WIEN2k code. The GGA + U approximation is also used to treat the f-states of Pr atoms and d-states of X atoms. We have also applied the analytical techniques for the structural parameters. The calculated structural parameters by both methods are in good agreement with experimental results. The calculated critical radii of the compounds exhibit ion conductivity as well as oxygen migration. The PrVO 3 , PrCrO 3 and PrFeO 3 compounds have a ductile nature, while PrMnO 3 is brittle. The calculated electronic properties reveal the metallic nature for the studied compounds. Double cell optimizations, density of states as well as magnetic moment confirm that these compounds are ferromagnetic metals. The negative value of formation energy confirms the stability of these compounds. Large and small values of Curie temperature in these compounds show strong and weak interaction among the magnetic atoms, respectively.

Consequences of Tuning Rare-Earth RE3+-Site and Exchange–Correlation Energy U on the Optoelectronic, Mechanical, and Thermoelectronic Properties of Cubic Manganite Perovskites REMnO3 for Spintronics and Optoelectronics Applications

“…These variations indicate that SmMnO 3 is less compressible than EuMnO 3 . The obtained structural properties are consistent with the previous predictions for similar REMnO 3 perovskites computed via utilizing the GGA and GGA + U methods within WIEN2k code. ,,,− …”

“…Therefore, it can be concluded that the two perovskites SmMnO 3 and EuMnO 3 with a high thermoelectric ZT are appropriate materials for thermoelectric applications and can be utilized in cooling systems. Furthermore, the total thermal conductivity (κ) is equal to the sum of lattice part (κ L ) and electronic contributions (κ E ) 37 , 40 …”

A DFT investigation of lead-free TlSnX3 (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

“…As expected, this relationship is also confirmed in the current study, and has been reported for various isoelectronic materials. 73–76…”

Electronic, Structural, Optical, and Magnetic Characteristics A2MgS4 of (A=Dy, Er) Spinel Sulfides: A Density Functional Theory Study

“…The difference between the compound's total energy and its constituent pure energies added together during their stable structural phase is another definition for the formation energy. [ 19 ] The following expression was used to find Δ H f :where E Total is the total formation energy of spinel, whereas E X , E Mg , and E S show the atoms energy. The letters m , n , and p signify the number of atoms of Dy/Er, Mg, and S per unit cell volume, respectively.…”

“…The difference between the compound's total energy and its constituent pure energies added together during their stable structural phase is another definition for the formation energy. [19] The following expression was used to find ΔH f :…”