Magnetic and Electronic Properties of Double Perovskite Ba$_{2}$SmNbO$_{6 }$ without Octahedral Tilting by First Principle Calculations
Abdelkader Khouidmi1** , Hadj Baltache2 , Ali Zaoui1
1 Faculty of Exact Sciences, Djillali Liabès University, Sidi Bel-Abbès 22000, Algeria2 Faculty of Sciences and Technology, Mustapha Stambouli University, Mascara 29000, Algeria
Abstract ：The structural, magnetic and electronic properties of the double perovskite Ba$_{2}$SmNbO$_{6}$ (for the simple cubic structure where no octahedral tilting exists anymore) are studied using the density functional theory within the generalized gradient approximation as well as taking into account the on-site Coulomb repulsive interaction. The total energy, the spin magnetic moment, the band structure and the density of states are calculated. The optimization of the lattice constants is 8.5173 Å, which is in good agreement with the experimental value 8.5180 Å. The calculations reveal that Ba$_{2}$SmNbO$_{6}$ has a stable ferromagnetic ground state and the spin magnetic moment per molecule is 5.00 $\mu$B/f.u. which comes mostly from the Sm$^{3+}$ ion only. By analysis of the band structure, the compound exhibits the direct band gap material and half-metallic ferromagnetic nature with 100% spin-up polarization, which implies potential applications of this new lanthanide compound in magneto-electronic and spintronic devices.
收稿日期: 2017-03-01
出版日期: 2017-06-23
:
61.43.Bn
(Structural modeling: serial-addition models, computer simulation)
75.75.-c
(Magnetic properties of nanostructures)
71.20.-b
(Electron density of states and band structure of crystalline solids)
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2017, Vol. 34 
