Combined experimental and theoretical investigation on the structural, electronic, magnetic and optical properties of Pr2CoFeO6 double perovskite

The praseodymium-based double perovskite compound with the composition of Pr2CoFeO6 has been reported for the very first time. The solid-state reaction technique was used for the synthesis of the Pr2CoFeO6 compound. The structural, magnetic, vibrational, dielectric, and luminescent properties of Pr2CoFeO6 double perovskite have been investigated by X-ray diffraction, Ultraviolet-visible (UV-Vis) spectrophotometer, photoluminescence, vibrating-sample magnetometer, Raman spectroscopy, and density functional theory calculations. From the X-ray analysis, it is noticed that the compound crystallizes in orthorhombic structure within the Pbnm space group. It is also noted that the calculated lattice constant and Wyckoff position values are in good agreement with the experimental results. X-ray photoelectron spectroscopy validated the valence states of Pr, Co, and Fe, revealing the presence of Pr3+ and Pr4+, Co2+ and Co3+, as well as Fe3+ and Fe4+. The semiconducting nature of the prepared compound was identified with UV-Vis analysis and the obtained energy gap value of 2.73 eV is also quite consistent with the theoretical predictions. The Photoluminescence spectrum revealed two emissions (blue-green) caused by transitions of 3P0→3H4, 3P0→3H5, and 3P0→3H6, which are mostly due to the contribution of Pr3+ ions. The dielectric property is characterized by varying frequencies in the range from 1 kHz to 1 MHz when the temperature changes from 423 to 563 K. We demonstrate, for the first time, that the magnetic properties are ferromagnetic. The magnetization behavior of the title compounds exhibits the ferromagnetic nature. The M–T curve at 2k Oe for Pr2CoFeO6 indicates a decline in magnetization with increasing temperature, revealing a Curie temperature at 562 K, signifying the loss of ferromagnetic property due to FM-AFM ordering interplay. With the tailored properties, therefore, this compound is a potential candidate for application in data storage devices and light-emitting diodes.