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For the first time, in this computational aspect, we have reported the various intrinsic physical properties of newly inorganic halide double perovskite semiconductors Rb2GeMnX6 (X = Cl, Br) upon the basis of full potential linearized augmented plane wave (FP-LAPW) integrated in Wien2k package. Primarily, the attempt was made to define the structural stability of both these perovskite structures by evaluating their total ground state energies, via from the Brich Murnaghan equation of state, which addresses the possible ground state energy in ferromagnetic (FM) rather than competing anti-ferromagnetic (AFM) phases. Meanwhile, the retrieved optimized lattice constants are in rational accord with benchmark studies reported by others. Later on, the electronic structures of these alloys has been executed by the calibration of certain functional schemes viz; Perdew-Burke Ernzerhof-Generalized Gradient Approximation (PBE-GGA) in conjunction with the Hubbard model (GGA + U) and along with the Tran-Blaha modified Becke-Johnson (TB-mBJ), which portrays the existence of semiconducting nature via seen from their corresponding band structures as well as density of states. More likely, the spin-splitting from their two-dimensional band structures discloses a net magnetism of 5µB within each alloy, specifies their facial route for spintronic applications. Subsequently, the mechanical stability by enumerating the three distinct elastic constants due to their cubic symmetry has been computed via Cubic Elastic Package. With the help of density functional perturbation theory (DFPT), the context of phonon stability has been studied. In addition, semi-classical Boltzmann theory integrated within the sophisticated BoltzTraP package has been properly applied to forecast various transport results. Being displaying the necessary stability conditions and also the various promising features lends their way towards the cutting-edge applications in spintronics and sustainable green energy harvesting technologies. [ABSTRACT FROM AUTHOR]

Herein, we have first reported the intrinsic properties, including structural, mechanical, electronic, magnetic, thermal, and transport properties of XTiBr3 (X = Rb, Cs) halide perovskites within the simulation scheme of density functional theory as integrated into Wien2k. First and foremost, the structural stability in terms of their ground state energies has been keenly evaluated from their corresponding structural optimizations, which advocate that XTiBr3 (X = Rb, Cs) has a stable ferromagnetic rather than the competing non-magnetic phase. Later on, the electronic properties have been computed within the mix of two applied potential schemes like Generalized Gradient Approximation (GGA) along with Trans-Bhala modified Becke Johnson (TB-mBJ), which thoroughly addresses the half-metallic behaviour with spin-up as metallic and in contrast to opposite spin-down channel signatures the semiconducting behaviour. Furthermore, the spin-splitting seen from their corresponding spin-polarised band structures offers a net magnetism of 2 µB which lends their opportunities to unlock the application branch of spintronics. In addition, these alloys have been characterised to show their mechanical stability describing the ductile feature. Moreover, phonon dispersions decisively certify the dynamical stability within the density functional perturbation theory (DFPT) context. Finally, the transport and thermal properties predicted within their specified packages have also been forwarded in this report. [ABSTRACT FROM AUTHOR]

Since the unexpected accelerated discovery of half-metallic perovskites is continuously on the rise both from basic sciences and application-oriented sides. Herein, for the first time in this carried research work, we significantly delivered a detailed analysis on one of experimentally synthesized perovskite structure Ba2ErNbO6 and in related to Ba2TmNbO6 within the realm of unified density functional theory. Initially, the structural stability of two molecular perovskite structures were critically established interms of their total ground state and cohesive energies by the expendition of Brich Murnaghan equation of state. Also, the tolerance factor (τ) oversees the cubic structural stability without possessing any geometrical strains. More likely, the density functional perturbation theory (DFPT) has been calibrated to perceive the dynamical context of these layered structures. Also, from the understandings of second order elastic and mechanical parameters adresses their suitable ductile characteristics. The quantum mechanical refinement of their intrinsic electronic structures were systematically tuned by the exploitation of Generalised gradient approximation (GGA), on-site Hubbard scheme (GGA + U) selected to the strongly correlated electrons of particular angular momentum and modified Becke-Johnson (mBJ) potential. Moreover, the two-dimensional representation of asymmetric density of states (DOS) pinned around the Fermi-level (EF) and the interpretation linked to their corresponding spin-polarised band structures signatures the well-known half-metallic nature. Subsequently, the transport properties especially the value of figure of merit (ZT) equals to unity (1) along the selected chemical potential range at different temperatures. The summed-up properties and the overall tendency triggers the possibility of these materials to register their extending applications in spintronics, thermoelectrics, nanoengineering, and radioisotope generator perspectives. [ABSTRACT FROM AUTHOR]

Summary: Considering accelerated discovery of half‐metallic alloys has substantially created a research curiosity due to their potential technological considerations and multi‐functional applications. In this work, we have delivered a theoretical overview on experimentally determined Ba2XNbO6 (X = Ho,Yb) alloys first time to understand their basic structural chemistry and other physical properties by Density Functional Theory (DFT). The exploitation of the Birch‐Murnaghan equation to obtain their lattice parameters, designates a clear‐cut consistency with the experimental results. Quantum description of identifying electronic structures of Ba2XNbO6 (X = Ho,Yb) is achieved by the insertion of Generalised gradient approximation (GGA), Hubbard correlation correction (GGA + U) and Tran‐Blaha modified Becke‐Johnson (TB‐mBJ) potential. The exhibition of spin‐polarisation creates ferromagnetism of (4 and 1) μB respectively has been put forwarded in this report. Moreover, phonon dispersions decisively certifies the dynamical stability by using density functional perturbation theory (DFPT). The Seebeck coefficient of Ba2HoNbO6 (Ba2YbNbO6) obeys half‐metallic trend with their outcomes values at room temperatures −347.65 μV/K (−261.11 μV/K) in spin‐up and −69.29 μV/K (3.42 μV/K) in spin‐dn respectively. The summed‐up properties catch a magnificent and dynamic view to see these alloys in spintronics and thermoelectric progressive technologies. [ABSTRACT FROM AUTHOR]

The authors have analyzed the structural, magneto‐electronic, mechanical, and thermophysical properties of barium based Ba2ZnReO6 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 Å with an indirect band gap of 2.49 eV in GGA + 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. [ABSTRACT FROM AUTHOR]

The authors have analyzed the structural, magneto‐electronic, mechanical, and thermophysical properties of barium based Ba2ZnReO6 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 Å with an indirect band gap of 2.49 eV in GGA + 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. [ABSTRACT FROM AUTHOR]