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In this study, we successfully synthesized the multifunctional Tetragonal-Tungsten Bronze (TTB) compound, Ba4Bi2Fe2Nb8O30 (BBFNO), using a planetary ball-milling approach. Our investigation comprehensively spanned structural, vibrational, ferroelectric, optical, and photoluminescence characteristics. Phase purity was rigorously confirmed through Rietveld-fitted X-ray powder diffraction and Fourier-transform infrared spectroscopy (FTIR), unveiling single-phase crystals within a tetragonal structure in the P4bm space group. Notably, electron density plots revealed concentrated charges on the heavier atoms. Moreover, employing the Williamson-Hall method, we established the average crystallite size as 171.53 nm. Vibrational aspects were explored through Raman spectroscopy, while a dedicated polarization study validated the presence of ferroelectric properties. UV–Vis spectroscopy allowed us to pinpoint an optical bandgap of 3.07 eV using Tauc's plot. Further analysis of photoluminescence exposed the role of oxygen vacancies in influencing energy band gap shifts towards the visible spectrum, thereby affecting electronic transitions. Importantly, the CIE (Commission Internationale de l’e´clairage) chromaticity coordinates of BBFNO fell within the bluish-violet range, suggesting potential applications in optical and display technologies. The remarkable multi-functionality of BBFNO underscores its substantial promise for diverse technological applications. [ABSTRACT FROM AUTHOR]

In this paper, we have performed a systematic investigation on structural, magnetic, electronic, mechanical, and thermodynamic properties of BaPuO3 perovskite within density functional theory (DFT) using generalized gradient approximations (GGA), onsite coulomb repulsion (GGA + U), and modified Becke-Johnson (mBJ). The calculated structural parameters were found in good agreement with the experimental results. A large value of magnetic moment equal to integer value of 4 μB was obtained for the compound. The spin-polarized electronic band structure and density of states present 100% of spin polarization at Fermi level, resulting in half-metallic nature for the compound with spin-up states as metallic and spin- down states as a semiconducting. The elastic and mechanical properties have also been predicted. Moreover, we have calculated thermodynamic properties like Debye temperature (휃D), specific heat (CV), entropy (S), etc. using quasi-harmonic Debye model. [ABSTRACT FROM AUTHOR]

The structural, electronic, elastic, mechanical and thermal properties of isostructural and isoelectronic nonmagnetic RA13 (R = Yb, Lu and Sc) compounds, which crystallize in AuCu-3-type structure, are studied using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within PBE-GGA, WC-GGA and PBE-sol GGA for the exchange correlation potential. Our calculated ground state properties such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with the available experimental and other theoretical results. We predict the elastic constants for these compounds using GGA approximations. All the compounds are found to be brittle in nature in accordance with Pugh's criteria. The computed electronic band structures and density of states show metallic character of these compounds. The elastic properties including Poisson's ratio (σ), Young's modulus (E), shear modulus (GH) and anisotropy factor (A) are also determined using the Voigt-Reuss-Hill (VRH) averaging scheme. The average sound velocities (vm), density (ρ) and Debye temperature (θH)) of these RA13) compounds are also estimated from the elastic constants. We first lime report the variation of elastic constants, elastic moduli, sound velocities and Debye temperatures of these compounds as a function of pressure. [ABSTRACT FROM AUTHOR]