Electronic, optical and magnetic properties of PrXO3(X = V, Cr): first-principle calculations

Electronic, optical and magnetic properties of perovskite oxides PrXO3(X = V, Cr) are calculated by first-principle calculations. The calculations of electronic band structure and density of states (DOS) show that the PrVO(3)exhibits metallic behaviour, while PrCrO(3)exhibits half-metallic nature with direct band gap. The calculated band gap of PrCrO(3)is 2.7 in the minority spin state. The origin and nature of ferromagnetism has been observed in terms of crystal field energies, exchange constant and exchange energies. The magnetic moment of PrVO(3)is 3.42491 mu B, while that of PrCrO(3)is 5.00003 mu B. Moreover, the evolution of PrCrO(3)compound based on its electronic and magnetic properties confirms that the compound is suitable for spintronics applications. Results revealed that PrCrO(3)has low reflectivity, high dielectric constant, high optical conductivity and high absorption coefficient which indicate that the material is a potential candidate in the wide range of optoelectronic applications.