Combined experimental and DFT approach to BiNbO₄ polymorphs.

ABSTRACT: Here we present a detailed ab initio study of two experimentally synthesized bismuth niobate BiNbO₄ (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 Pnna and P1̄ 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. The scanning electron micrographs revealed average grain sizes to be 500 nm and 1 μm for α-BNO and β-BNO respectively. The energy-dispersive X-ray spectroscopy identified the Bi, Nb, and O with proper stoic

SUBMITTER: Hossain MZ 

PROVIDER: S-EPMC9926165 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature