Abstract
Based on the density functional theory, we have calculated the structural properties of the BaZrO3 (BZO) cubic structure with PBE-GGA, PBEsol-GGA, and LDA approximations. The equilibrium lattice constant within GGA-PBEsol (a = 4.1847 A) is in very good agreement with the experimental data (Holland and Redfern, Miner. Mag. 61: 65, 1997). The calculations of elastic properties of pure and doped BaZrO3 are calculated with PBEsol-GGA; both BZO and BZM are compressible and show a brittle nature. According to calculated electronic and magnetic properties, it is found that Mn-doped BaZrO3 system is a half metallic and exhibits a ferromagnetic character. The total magnetic moment of the cell is equal to3.57 µB; this value comes from manganese atom (Mn) with a value of 3.176 µB. The magnetic moments of barium, oxygen, and zirconium atoms are approximately equal to zero.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
