Half metallic ferromagnetism in PrMnO3 orthorhombic stable phase: an experimental and theoretical investigation. (12th September 2018)

• Record Type: Journal Article
• Authors: Sajawal, Ammara; Ishfaq, M; Murtaza, G; Habib, Iram; Muhammad, Nawaz; Sharif, S
• Is Part Of: Materials research express. Volume 5:Number 11(2018)
• Publication Date: 2018-09-12
• Subjects: PrMnO3 orthorhombic -- chemical synthesis -- DFT study -- half-metallic ferromagnetism; Materials science -- Research -- Periodicals; Materials science -- Periodicals; 620.11
• DOI: 10.1088/2053-1591/aade7d
• Languages: English
• ISSNs: 2053-1591

Abstract

Abstract: This work investigates the properties of PrMnO3 and transition metal Zr doped perovskite manganites under the framework of theoretical and experimental prospective. The theoretical study involves the investigation of structural properties as well as electronic properties using density functional theory with PBE-sol approximation and the mBJ method using WIEN2K code. While in the experimental part, we calculated the structural, surface morphology and dielectric properties of Pr1−x Zrx MnO3 for x = 0 and x = 0.25 using x-ray Diffractometer, Field Emission Scanning electron microscopy (FESEM), FTIR and LCR Meter, whereas samples were synthesized by sol-gel auto-combustion method. The XRD pattern reveals that the structure of PrMnO3 compound crystallized in perovskite orthorhombic phase with the space group Pbnm . Crystallite size of PrMnO3 decreases by the addition of 25% Zr and unit cell volume is found to be increased by the substitution of 25% Zr. The FTIR spectra displayed the Mn-O-Mn bonds which are related to the MnO6 octahedron and confirms the ABO3 perovskite characteristic vibration. SEM results show that with the addition of 25% Zr microstructures of prepared nanoparticles exhibit a bit agglomeration of very fine particles with smooth and round edges. EDX plot confirms the existence of the elements. LCR meter data reveals that by the substitution of Zr in PrMnO3 dielectric constant and dielectric loss factor of samples increases. Impedance analyses disclosed that the total impedance of the material decreases with the doping of Zr. The theoretically calculated structural properties; density of states, band structures and magnetic order reveals the half metallic nature of PrMnO3 in orthorhombic stable phase.