First principal calculations of electronic, optical and magnetic properties of cubic K1−xYxNbO3(Y = Fe, Ni)

Abstract

The First principle study based on Density Function Theory (DFT) was accomplished to explore the electronic bandgap configurations of KNbO3 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 K1−xYxNbO3 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 K1−xYxNbO3(Y = Fe, Ni) compounds have been calculated through the FP-LAW WEIN2k software within DFT. The bandgap of KNbO3 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 K1−xYxNbO3(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 KNbO3. 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 K1−xYxNbO3(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 K1−xYxNbO3(Y = Fe, Ni) compound. Magnetic moment was increasing 1.00153 to 3.02210 μB by the increment of doping [Fe] and [Ni] concentrations. K1−xYxNbO3(Y = Fe, Ni) compounds are appropriate perovskite oxides materials for promising optical, magnetic and photovoltaic device applications.