Calculations of the Structural, Elastic, Magnetic, and Electronic Properties of the New Compound BaZr0.5Mn0.5O3 with Tetragonal Structure

摘要

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 angstrom) 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 mu(B); this value comes from manganese atom (Mn) with a value of 3.176 mu(B). The magnetic moments of barium, oxygen, and zirconium atoms are approximately equal to zero.