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• Tolerance (t) and octahedral (µ) factors deduce the cubic stability of the perovskite crystal. • Negative formation energy indicates that the system is thermodynamically stable. • Ba 2 CoTaO 6 double perovskite oxide exhibits half-metallic ferromagnetism. • Electronic charge density is discussed. • Electronic, magnetic, elastic, and optical properties were calculated. In this study, the computational functionals GGA and mBj of density functional theory (DFT) were employed to explore the electronic structure of tantalum based double perovskite oxide Ba 2 CoTaO 6. Computed tolerance (t) and octahedral (µ) factors deduce the cubic stability of the perovskite crystal. Negative formation energy indicates that the system is thermodynamically stable. The elastic constants satisfy the conditions for cubic stability and the Pagh's index (B/G) evinces the brittle nature. The band structure and total density of states reveal the half-metallic nature with a 4.7 eV insulator indirect energy band gap at the Fermi level in the spin up direction. An integer-valued (4µ B) magnetic moment is observed to favor the half-metallic ferromagnetism in the double perovskite oxide Ba 2 CoTaO 6. Optical properties play a significant role in the design and functionality of optical devices and systems. In this aspect, the two parts of the dielectric function (real and imaginary) and the related parameters have been explored. The observed properties provide insights into possible applications of this system in spintronics and optoelectronics. [ABSTRACT FROM AUTHOR]

Based on density functional theory (DFT), we present the structural, electronic, magnetic and half-metallic properties of M x Sc 1-x P (M = Cu, Zn; x = 0.125, 0.25, 0.375) by using the full potential linearized augmented plane wave (FP-LAPW) method. ScP in zinc blende structure in the undoped state exhibits semiconducting properties. To investigate the changes in electronic and magnetic properties, supercells created used different parameters and dimensions are doped with 3d10 based transition metal impurities. By doping the impurities Cu and Zn in different concentrations, half-metallic ferromagnetic properties are observed in Cu 0.125 Sc 0.875 P and Zn 0.125 Sc 0.875 P. At reduced volume, Cu 0.25 Sc 0.75 P and Zn 0.25 Sc 0.75 P also exhibit half-metallic properties in the ferromagnetic phase. The GGA + U method also confirms the half-metallic behavior of these compounds. The ternary MScP and quaternary MSc 2 P (M = Cu, Zn) are observed to be stable in the non-magnetic phases and exhibit metallic properties. M x Sc 1-x P (M = Cu, Zn; x = 0.125, 0.25) have negative cohesive energies, 100% of spin polarization at the E F , magnetic moments of integer values and exhibit half-metallic properties, thus providing a platform to the experimentalists in synthesizing them for spintronics technology. • ScP in zb phase exhibits semi-conducting properties. • Cu and Zn in 12.5%, 25% and 37.5% concentration are doped in the supercell Sc 8 P 8. • Cu 0.125 Sc 0.875 P and Zn 0.125 Sc 0.875 P exhibit half-metallic ferromagnetism. • At reduced volume Cu 0.25 Sc 0.75 P and Zn 0.25 Sc 0.75 P show a transition from AFM to Ferromagnetic phase. • ScP doped with Cu has larger magnetic moments than ScP doped with Zn. [ABSTRACT FROM AUTHOR]