Electronic, optical and magnetic properties of PrXO<sub>3</sub>(X = V, Cr): first-principle calculations
Muhammad Yaseen, Hina Ambreen, Javed Iqbal, Ali Shahzad, Roha Zahid, Nessrin A. Kattan, Shahid M. Ramay, Asif Mahmood
Abstract
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 PrVO3 exhibits metallic behaviour, while PrCrO3 exhibits half-metallic nature with direct band gap. The calculated band gap of PrCrO3 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 PrVO3 is 3.42491 μB, while that of PrCrO3 is 5.00003 μB. Moreover, the evolution of PrCrO3 compound based on its electronic and magnetic properties confirms that the compound is suitable for spintronics applications. Results revealed that PrCrO3 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.