Physical characteristics of LaCrxAl1-xO3: DFT approach

Abstract

The magnetic, electronic, and optical properties of Cr doped LaAlO3 are examined by Full Potential linearized augmented plane wave (FP-LAPW) method within Density functional theory (DFT). The pure compound (LaAlO3) is doped with different concentrations of chromium (Cr) to examine the doping effects on its characteristics. The calculations of band structure (BS) and density of states show Cr has major contribution while La, Al and O atoms have little involvement in the states near Fermi level. The magnetic features revealed that Cr plays major participation in ferromagnetic nature of LaCrx Al1-xO3. The results of electronic and optical revealed that the compound under study is suitable for spintronics and optoelectronics applications.