Structural, electronic and magnetic properties of the MANGANESE TELLURIDE (cas 12032-88-1) layers AMnTe2 (A = K, Rb, Cs) from first-principles calculations

Add time:07/27/2019    Source:sciencedirect.com

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 TELLURIDE (cas 12032-88-1)s: AMnTe2 (A = K, Rb, and Cs). Calculations are accomplished within the full-potential linearized augmented plane wave method (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 4μB 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 EHM.

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