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arXiv · 1804.04189

Structural, electronic and magnetic properties of the Manganese telluride layers AMnTe2 (A=K, Rb, Cs) from first-principles calculations

A. Benmakhlouf·Y. Bourourou·A. Bouhemadou·A. Bentabet·F. Khemloul·S. Maabed·M. Bouchenafa·I. Galanakis
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Abstract

Using first-principles electronic structure calculations based on density functional theory (DFT), we investigate the structural, electronic and magnetic properties of the layered ternary manganese tellurides: AMnTe2 (A = K, Rb, and Cs). Calculations are accomplished within the full-potential linearized augmented plane wave (FP-LAPW) using the generalized gradient approximation GGA formalism for the exchange correlation term. We have treated all ferromagnetic, antiferromagnetic and non-magnetic phases and found that the ferromagnetic is the ground-state for all studied compounds. Moreover, all three compounds under study are half-metals with a total spin magnetic per formula unit of 4 mu_B which is mainly localized at the Mn atoms. We express for these compounds a new version of the Slater-Pauling rule and discuss in detail the origin of the minority-spin gap. Finally, we have also calculated some other relevant quantities such as the bulk modulus B, the pressure derivative B', the virtual semiconducting gap Eg, and the half-metallic gap E_HM.

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A. Benmakhlouf, Y. Bourourou, A. Bouhemadou, A. Bentabet, F. Khemloul, S. Maabed, M. Bouchenafa, I. Galanakis. 2018-04-11. Structural, electronic and magnetic properties of the Manganese telluride layers AMnTe2 (A=K, Rb, Cs) from first-principles calculations. https://doi.org/10.1016/j.jmmm.2018.06.002

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