Insight into electronic, magnetic and optical properties of KMnxNb1-xO3 compound

Abstract

Density functional theory (DFT) based calculations are performed to study the physical features of Mn doped KNbO3. The spin resolved electronic band structure (BS) and density of states (DOS) are investigated that confirmed the half-metallic ferromagnetic (HMFM) character at x=12.5 and 25% Mn concentration. The energy gap of pure KNbO3 is found to majority influenced by Mn-3d states which introduces new states in the vicinity of Fermi level. The optical features (dielectric function, absorption coefficient, extinction coefficient, refractive index and optical conductivity) are examined to further reveal the role of Mn doping on the KNbO3 compound for optical devices. Finally in magnetic properties, the total magnetic moment of 2.98 and 3.68 μB which is mainly originated from Mn-3d along with weak contribution from K, Nb, and O. Results revealed that KMnxNb1-xO3 compound is a favorable candidate for optoelectronics and spintronics gadgets applications.