First-principles study on half-metallic zinc-blende CrS and its (001) surface

Xu, Bin; Chen, Leiming

doi:10.1016/j.jmmm.2016.05.027

Cited by 2 publications

(1 citation statement)

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“…Many Heusler alloys [5,6], zinc-blende pnictides and chalcogenides [7,8], manganites [9], perovskites [10,11], diluted magnetic semiconductors (DMS) [12][13][14] and diluted magnetic oxides (DMO) [15,16], show half-metal characteristics with peculiar intrinsic properties. In DMS and DMO, the central vision is to conceive magnetic compounds by arbitrarily injecting a fraction of non-magnetic host semiconductors or oxides by magnetic impurities, namely transition metal or rare earth elements [17,18].…”

Section: Introductionmentioning

confidence: 99%

Electronic and magnetic properties of V- and Cr-doped zinc-blende AlN

El-Achari¹,

Goumrhar²,

Drissi³

et al. 2021

Commun. Theor. Phys.

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The electronic and magnetic properties of the zinc-blende aluminum nitride doped with V and Cr are studied using the density functional theory (DFT), namely the KKR-CPA-PBE method. Pure AlN is found to be a wide band gap semiconductor, and doping V and Cr single impurities generate ferromagnetic half-metallic behavior. Moreover, the values of the formation energy reveal that these compounds are stable systems for all dopant concentrations. A self-consistent energy minimization scheme determines the ferromagnetic state as the stable magnetic state for V- and Cr-doping AlN. A double exchange mechanism is identified as the mechanism responsible for magnetism in our systems. When increasing doping impurities, the total magnetic moments increase linearly and the Curie temperature T C , calculated using the mean-field approximation, shows a significant change. The present findings reveal Cr- and V-doped zinc-blende AlN as potential candidates for high Curie temperature ferromagnetic materials.

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