First principal calculations of electronic, optical and magnetic properties of cubic K _1−x Y _x NbO ₃ (Y = Fe, Ni)

Abstract

Abstract The First principle study based on Density Function Theory (DFT) was accomplished to explore the electronic bandgap configurations of KNbO 3 by transition metal doping such as Iron [Fe], and Nickel [Ni] using PBE-GGA (Perdew–Burke–Ernzerhof- Generalized Gradient Approximation) for the exchange-correlation potentials. In the current study K 1−x Y x NbO 3 doped with various percentages (12.5%, 25%, 50%, and 75%) of [Ni] and [Fe] metal ions. Different unique properties such as electronic, optical conductivity, and magnetic properties of cubic K 1−x Y x NbO 3 (Y = Fe, Ni) compounds have been calculated through the FP-LAW WEIN2k software within DFT. The bandgap of KNbO 3 can be reduced by doping various metal ions such as [Ni] and [Fe]. The spin up band structures was observed semiconductor but spin down metallic behaviour. The bandgap structure of overall K 1−x Y x NbO 3 (Y = Fe, Ni) compound after doping [Fe] and [Ni] with various concentrations become half metallic compound. Under the DFT scheme, iron [Fe] and nickel [Ni] are reliable as dopants for reducing the bandgap of KNbO 3 . After substituting various impurity concentration (12.5%, 25%, 50%, and 75%) of [Fe] and [Ni] the energy absorption peaks are 8.2 to 8.43eV for K 1−x Y x NbO 3 (Y = Fe, Ni). It is also observed that optical conductivity starting points shift towards the large energy because of bandgap enhancement when the doping concentration (12.5%, 25%, 50%, and 75%) of [Fe] and [Ni] increased in K 1−x Y x NbO 3 (Y = Fe, Ni) compound. Magnetic moment was increasing 1.00153 to 3.02210 μ B by the increment of doping [Fe] and [Ni] concentrations. K 1−x Y x NbO 3 (Y = Fe, Ni) compounds are appropriate perovskite oxides materials for promising optical, magnetic and photovoltaic device applications.

Topics & Concepts