Results
Title

Calculations of the Structural, Elastic, Magnetic, and Electronic Properties of the New Compound BaZr<sub>0.5</sub>Mn<sub>0.5</sub>O<sub>3</sub> with Tetragonal Structure.

Authors

Temmar, Fatma; Boudali, Abdelkader; Driss Khodja, Fatima; Moujri, Hayat; Semmeq, Abderrahmane

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 Å) 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.

Subjects

DENSITY functional theory; FERROMAGNETIC materials; ZIRCONIUM; PEROVSKITE; FERROELECTRICITY

Publication

Journal of Superconductivity & Novel Magnetism, 2018, Vol 31, Issue 10, p3339

ISSN

1557-1939

Publication type

Academic Journal

DOI

10.1007/s10948-018-4594-y