NDLI: Magnetic and Electronic Properties of Double Perovskite Ba${}_{2}$SmNbO${}_{6}$ without Octahedral Tilting by First Principle Calculations

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Magnetic and Electronic Properties of Double Perovskite Ba${}_{2}$SmNbO${}_{6}$ without Octahedral Tilting by First Principle Calculations

Content Provider	Scilit
Author	Khouidmi, Abdelkader Baltache, Hadj Zaoui, Ali
Copyright Year	2017
Description	Journal: Chinese Physics Letters The structural, magnetic and electronic properties of the double perovskite BaSmNbO (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 BaSmNbO has a stable ferromagnetic ground state and the spin magnetic moment per molecule is 5.00 μB/f.u. which comes mostly from the Sm 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.
Related Links	http://iopscience.iop.org/article/10.1088/0256-307X/34/7/076103/pdf
ISSN	0256307X
e-ISSN	17413540
DOI	10.1088/0256-307x/34/7/076103
Journal	Chinese Physics Letters
Issue Number	7
Volume Number	34
Language	English
Publisher	IOP Publishing
Publisher Date	2017-06-01
Access Restriction	Open
Subject Keyword	Journal: Chinese Physics Letters Atomic, Molecular and Chemical Physics Electronic Properties Density Functional Theory Octahedral Tilting Perovskite Basmnbo Double Perovskite
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

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