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.

中文翻译：

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PrXO3(X = V, Cr) 的电子、光学和磁性特性：第一性原理计算

摘要 钙钛矿氧化物 PrXO3(X = V, Cr) 的电子、光学和磁性能是通过第一性原理计算得出的。电子能带结构和态密度 (DOS) 的计算表明，PrVO3 表现出金属行为，而 PrCrO3 表现出具有直接带隙的半金属性质。PrCrO3 的计算带隙在少数自旋状态下为 2.7。铁磁性的起源和性质已经从晶体场能、交换常数和交换能的角度进行了观察。PrVO3 的磁矩为 3.42491 μB，而 PrCrO3 的磁矩为 5.00003 μB。此外，PrCrO3 化合物基于其电子和磁特性的演变证实该化合物适用于自旋电子学应用。结果表明，PrCrO3 具有低反射率、高介电常数、