Journal of Superconductivity and Novel Magnetism

, Volume 31, Issue 10, pp 3339–3346 | Cite as

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

  • Fatma Temmar
  • Abdelkader BoudaliEmail author
  • Fatima Driss Khodja
  • Hayat Moujri
  • Abderrahmane Semmeq
Original Paper


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.


Perovskite BaZrO3 Supercell Wien2k Elastics constants Electronic properties Magnetic moment 


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Authors and Affiliations

  1. 1.Laboratory of Physico-Chemical StudiesUniversity of Dr Moulay TaharSaidaAlgeria
  2. 2.Laboratory of the Condensed Matter Physics, Faculty of Sciences Ben M’SikHassan II University of CasablancaCasablancaMorocco

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