Abstract
We investigate electronic, optical and magnetic properties of Al and Ga doped CeO2 using first principle calculations. In order to approximate exchange and correlation potential, Perdew-Burke-Ernzerhof (PBE) based generalized gradient approximation is used in Wien2k code. Spin-polarized calculations manifest non-magnetic nature of CeO2 while Al and Ga doped CeO2 points magnetic character with net magnetic moment of 3.09 μB and 2.03 μB, respectively. p-d hybridization with enormous influence of Ce 4f-, Al 3p- and Ga 3d-states is noted which tune electronic properties of selected materials. Optical absorption spectrum of pure CeO2 shows blueshift upon incorporation of impurities. Upon addition of impurities, significant reduction in band gap of CeO2 is noted. Improved absorption and conductivity along with decrease in reflectivity in the UV region embellish uses of these materials in the field of optoelectronics, photonics, solar, photocatalysis and spintronics.
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