Journal
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
Volume 31, Issue 10, Pages 3339-3346Publisher
SPRINGER
DOI: 10.1007/s10948-018-4594-y
Keywords
Perovskite; BaZrO3; Supercell; Wien2k; Elastics constants; Electronic properties; Magnetic moment
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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.
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