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Structural, electronic and magnetic properties of the manganese telluride layers AMnTe 2 (A=K, Rb, Cs) from first-principles calculations
Journal of Magnetism and Magnetic Materials ( IF 2.7 ) Pub Date : 2018-11-01 , DOI: 10.1016/j.jmmm.2018.06.002
A. Benmakhlouf , Y. Bourourou , A. Bouhemadou , A. Bentabet , F. Khemloul , S. Maabed , M. Bouchenafa , I. Galanakis

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 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 4 μ 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 EHM.

中文翻译:

来自第一性原理计算的碲化锰层 AMnTe 2 (A=K, Rb, Cs) 的结构、电子和磁性能

摘要 使用基于密度泛函理论 (DFT) 的第一性原理电子结构计算,我们研究了层状三元碲化锰的结构、电子和磁性能:AMnTe2(A = K、Rb 和 Cs)。计算是在全电位线性化增强平面波方法 (FP-LAPW) 内完成的,使用广义梯度近似 GGA 形式来表示交换相关项。我们已经处理了所有铁磁性、反铁磁性和非磁性相,发现铁磁性是所有研究化合物的基态。此外,正在研究的所有三种化合物都是半金属,每个分子式单元的总自旋磁性为 4 μ B,主要集中在 Mn 原子上。我们为这些化合物表达了 Slater-Pauling 规则的新版本,并详细讨论了少数自旋间隙的起源。最后,我们还计算了一些其他相关量,例如体积模量 B、压力导数 B'、虚拟半导体间隙 Eg 和半金属间隙 EHM。
更新日期:2018-11-01
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