A combined first principles and experimental approach to BiWO.

Here we synthesized BiWO (BWO) using both solid-state reaction (SBWO) and hydrothermal (HBWO-U and HBWO-S) methods. The orthorhombic 2 phase purity in all samples is confirmed from Rietveld refinement of X-ray diffraction data, Raman spectroscopy, and Fourier transform infrared spectroscopy. The HBWO-U and HBWO-S morphology revealed rectangular, spherical, and rod-like features with an average particle size of 55 nm in field emission scanning electron micrographs.

An DFT perspective on experimentally synthesized CuBiO.

Here we present a comprehensive density functional theory (DFT) based study of copper bismuth oxide CuBiO (CBO) in combination with experimental observations. The CBO samples were prepared following both solid-state reaction (SCBO) and hydrothermal (HCBO) methods. The 4/ phase purity of the as-synthesized samples was corroborated by Rietveld refinement of the powdered X-ray diffraction measurements along with Generalized Gradient Approximation of Perdew-Burke-Ernzerhof (GGA-PBE) and the Hubbard interaction corrected GGA-PBE+ relaxed crystallographic parameters.

Combined experimental and DFT approach to BiNbO polymorphs.

Here we present a detailed study of two experimentally synthesized bismuth niobate BiNbO (BNO) polymorphs within the framework of density functional theory (DFT). We synthesized orthorhombic α-BNO and triclinic β-BNO using a solid-state reaction technique. The underlying and 1̄ crystal symmetries along with their respective phase purity have been confirmed from Rietveld refinement of the powdered X-ray diffraction measurements in combination with generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) based DFT simulations.