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

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.

KEYWORDS:

• Perovskites
• first-principle calculations
• half-metallicity
• optical properties
• magnetic moment
• exchange mechanism

Acknowledgements

The author (Shahid M. Ramay and Asif Mahmood) would like to extend his sincere appreciation to the Deanship of Scientific Research at King Saud University for funding this Research group No. RG 1435-004. The author (M. Yaseen) is thankful to Higher education Commission (HEC), Pakistan for funding through Project No: 6410/Punjab/NRPU/R&D/HEC/2016.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by Higher Education Commission, Pakistan: [Grant Number 6410]; King Saud University: [Grant Number RG 1435-004].