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

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 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.

Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

“…Spintronics has become the emerging research area that explains the quantum ferromagnetic response by controlling the intrinsic properties of electrons (spin + charge) [1]. There are various types of magnetic semiconductors materials such as; Full Heusler alloys [2], Half Heusler alloys [3,4], perovskites [5] diluted magnetic semiconductor materials DMS [6] and delafossites ABO 2 materials. Commercially, these materials are used for the fabrication of spintronics devices.…”

First principle study of structural, electronic, magnetic, optical and thermal properties of chalcogenides XFeSe2 (X = Li, Na and K) half metallic compounds

“…here d  and d  are the (DOS) for a spin down and up channel [4]. A hundred percent spin polarization is necessary to boost the efficiency of spintronic devices [5]. HMFs are fortunately promising to it, and have compatibility with wide bandgap semiconductors (E g > 2eV) [6][7][8].…”