Structural, Magneto‐electronic, Mechanical, and Thermophysical Properties of Double Perovskite Ba₂ZnReO₆

Abstract

The authors have analyzed the structural, magneto-electronic, mechanical, and thermophysical properties of barium based Ba 2 ZnReO 6 double perovskite using ab-initio method. The structural characterization in all possible magnetic and non-magnetic phases with band profile display Fm-3m as stable phase. The optimized lattice parameter is 8.080 Åwith an indirect band gap of 2.49 eV in GGA þ U calculation method, showing good agreement with experimental results. In order to confirm its robustness against external forces, mechanical stability is also checked. The various elastic moduli describe it as ductile with near to isotropic nature. Temperature variation in the range of 0-15 K is used to confirm its half-metallic nature at the Fermi level, where Seebeck coefficient, electrical conductivity, and thermal conductivity are computed. The occurrence of perfect half-metallic nature possibly will make its potential stand for application in spintronic devices.

Holistic Exploration of Structural, Electronic, Magnetic, Transport, Mechanical, and Thermodynamic Characteristics, Including Curie Temperature Analysis

“…This substantiates the indisputable elastic stability of the materials and adheres to the stability criteria posited by the generalized Born Huang conditions. 42 , 43 Derived from the stipulated elastic tensor conditions: C 11 > 0, C 12 > 0, C 44 > 0, C 11 + 2 C 12 > 0, C 11 – C 12 > 0, C 44 > 0, various comprehensive elastic modulus like Bulk modulus ( B ), Young’s modulus ( Y ), and shear modulus ( G ) can be computationally determined. The bulk modulus measures a material’s resistance to a change in volume when subjected to an external pressure.…”

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF 3 (M = Rb, Cs) materials for renewable energy

“…Therefore, it is very important to know the mechanical behavior of a compound before it is used in device fabrication. Mechanical properties explain the possible micro‐cracks in a compound during the growth process and suggest its suitability for industrial applications 40 . Three elastic constants: C 11 , C 12 and C 44 are used to evaluate the elastic properties of cubic materials 41 and are given by the following relations 42 …”

DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure

“…So, consistent with this, it is quite interesting to employ a strategy of descripting the various constituent atomic locations within their lattice structures. Interestingly, double perovskites with stochiometric formula A 2 BB′O 6 45,46 featured by the ordered distribution at the B site of two different cations showing specific dimensions and charge, typically assuming the rock salt type of ionic packing where the Ba 2+ atom displays its atomic occupancy at its concerned Wyckoff crystallographic coordinates as per the rule at 8b (0.25, 0.25, 0.25) and (0.75, 0.75,0.75), Er/Tm +3 resides at 4a (0, 0, 0), while Nb +5 demarcates its location at 4c (0.25, 0.25, 0.25) fixed positions and O −2 is embedded at 24e (x, 0, 0); x = 0.26 where x is an internal parameter taken from the predefined experiment. Thus, the structural arrangement of atoms for both these double perovskites can be schematically viewed at Fig.…”