Electronic, Magnetic and Optical Properties of Double Perovskite Compounds: A First Principle Approach
Mehtab Ur Rehman, Qun Wang, Yunfei Yu
Abstract
Double perovskite compounds (DPCs) have gained much more attention due to their versatile character in the fields of electronics and spintronics. Using density functional theory (DFT) we investigated the electronic, magnetic and optical properties of DPC La2BB′O6 where B = Cr, Sc and V and B′ = Co, Ni. The electronic band gaps suggest these compounds are half-metallic (HF) semiconductors in the spin-up channel and metallic in the spin-down channel. Magnetic properties suggest these are ferromagnetic in nature, so all DPCs are half-metallic ferromagnetic (HM-FM). Furthermore, the compound La2CrCoO6 shows outstanding electronic and optical properties, so it can be used in optoelectronic/spintronic devices.