First-principles investigation on the structural, elastic and electronic properties and mechanism on the photocatalytic properties for SrNbO 3 and Sr 0.97 NbO 3

摘要: Abstract The structural, elastic and electronic properties of perfect SrNbO3 defective Sr0.97NbO3 are investigated by employing the plane-wave pseudopotentials methods based on density functional theory (DFT). photocatalytic activity is also discussed for both systems obtained structures. single-crystal constants, polycrystalline modulus, Poisson's ratio anisotropy factors from Voigt-Reuss-Hill approximations. Further, visualized in light properties. direction dependence Young's modulus compared two systems. Fermi levels going through conduction bands indicate metallic nature Sr0.97NbO3. transitions CB to B band can yield visible absorption. From effects crystallographic structures activity, show higher than related physical predicted first time. present study would contribute further researches