Structural, half-metallic magnetism and elastic properties of the KMnQ sub(2) (Q=O, S, Se, Te) chalcogenides from first-principles calculations

The structural, electronic, magnetic and elastic properties of the ternary chalcogenides KMnQ sub(2) (Q=O, S, Se, Te) crystals were investigated by means of spin-polarized density functional theory calculations. The 3d orbitals of the Mn atoms were treated using the GGA+U approach. The calculated eq...

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Bibliographic Details
Published in:Journal of magnetism and magnetic materials 2016-06, Vol.408, p.199-205
Main Authors: Benmakhlouf, A, Bentabet, A, Bouhemadou, A, Maabed, S, Benghia, A, Khenata, R, Bin-Omran, S
Format: Article
Language:English
Subjects:
Chalcogenides
Elastic constants
Electronics
Magnetism
Mathematical analysis
Orbitals
Poissons ratio
Three dimensional
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Summary:The structural, electronic, magnetic and elastic properties of the ternary chalcogenides KMnQ sub(2) (Q=O, S, Se, Te) crystals were investigated by means of spin-polarized density functional theory calculations. The 3d orbitals of the Mn atoms were treated using the GGA+U approach. The calculated equilibrium structural parameters agree well with the experimental data. Based on the analysis of the spin-polarized band structures and density of states, we predict the half-metallic character of the studied compounds, with a half-metallic gap of 1.38 eV, 0.53 eV, 0.37 eV and 0.14 eV for KMnO sub(2), KMnS sub(2), KMnSe sub(2) and KMnTe sub(2), respectively, and a total magnetic moment of 4.00 mu sub(B) per unit-cell for all considered structures. The examined properties for the title compounds include also the single-crystal elastic constants, bulk modulus, shear modulus, Young's modulus and Poisson's ratio.
ISSN:0304-8853
DOI:10.1016/j.jmmm.2016.02.058