Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys

Nikolai A Zarkevich; Prashant Singh; A. V. Smirnov; Duane D. Johnson

doi:10.1016/j.actamat.2021.117477

paper

Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys

arXiv:2111.05179 · doi:10.1016/j.actamat.2021.117477

Abstract

Spintronics is the fast growing field that will play a key role in optimizing power consumption, memory, and processing capabilities of nanoelectronic devices. Heusler alloys are potential candidates for application in spintronics due to their room temperature (RT) half-metallicity, high Curie temperature, low lattice mismatch with most substrates, and strong control on electronic density of states at Fermi level. In this work, we investigate the effect of {substitutional doping and disorder} on the half-metallicity, phase stability, and magnetism of Heusler alloys using density functional theory methods. Our study shows that electronic and magnetic properties of half/full-Heusler alloys can be tuned by changing electron-count through controlled variation of chemical compositions of alloying elements. We provide a detailed discussion on the effect of substitutional doping and disorder on the tunability of half-metallic nature of Co $_{2}$ MnX and NiMnX based Heusler alloys, where X represents group 13\textendash 16 and period 3\textendash 6 elements of the periodic table. {Based on the idea of electron count and disorder, we predicted a possible existence of thermodynamically stable half-metallic multicomponent bismuthides, for example, (CuNi $_{3}$ )Mn $_{4}$ Bi $_{4}$ and (ZnNi $_{7}$ )Mn $_{8}$ Bi $_{8}$ , through substitution doping at Ni site by specific Cu and Zn composition in half-Heusler NiMnBi.} We believe that the design guide {based on electron-counts} presented for half-metals will play a key role in electronic-structure engineering of novel Heusler alloys for spintronic application, which will accelerate the development and synthesis of novel materials.

arXiv comment19 pages (15 main text, 4 supplement) 9 Figures (6 main text, 3 supplement). arXiv admin note: substantial text overlap with arXiv:2004.06233

Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys

Abstract

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