Effect of incorporation of chromium on electronic, optical and magnetic properties of KTaO3

Abstract

In this study, the structural, electronic, optical and magnetic properties of undoped and Cr3+ doped KTaO3 compounds are
investigated using the full potential linearized augmented plane wave method. The exchange-correlation potential is treated
with the generalized gradient approximation (GGA) and modified Becke-Johnson potential (TB-mBJ) to improve the
electronic structure calculations. These two compound are found to be semiconductors with indirect band gaps. The optical
transitions are investigated via dielectric function along with other related optical constants such as refractive index and
absorption coefficient. KTaO3 compound display nonmagnetic behavior, whereas KTaO3 doped Chromium show a
ferromagnetic ground state. The magnetic properties in this theoretical study is also helpful for designing transition metal
such as Chromium doped perovskite materials like KTaO3 compound for spin electonics performance.