First-principles study of the structure, magnetism, and electronic properties of the all-Heusler alloy Co2MnGe/CoTiMnGe(100) heterojunction
Jianqiao He, Haishen Huang, Bo Wu, Guangxian Shen, Tingyan Zhou, Yuxin Gu, Lin Wen, Qingqing Zhang
TL;DR
This paper studies the magnetic and electronic properties of a specific Heusler alloy heterojunction using computational methods.
Contribution
The study identifies the most stable heterojunction structure with high spin-polarization for potential magnetic tunnel junctions.
Findings
Co2MnGe is a half-metal with a magnetic moment of 4.97 μB.
CoTiMnGe is a narrow-band gap semiconductor suitable for photocatalysis.
The CoCo-TiGe-B heterojunction has a spin-polarization of 94.31% and is the most stable structure.
Abstract
Based on first-principles calculations in the density functional theory, we systematically investigated the possible interface structure, magnetism, and electronic properties of the all-Heusler alloy Co2MnGe/CoTiMnGe(100) heterojunction. The calculation indicated that the Co2MnGe Heusler alloy is a half-metal with a magnetic moment of 4.97 μB. CoTiMnGe is a narrow-band gap semiconductor and may act as an ultra-sensitive photocatalyst. We cannot find an “ideal” spin-polarization of 100% in CoCo termination and MnGe termination. Due to the interface interaction, the direct magnetic hybridization or indirect RKKY exchange will be weakened, leading to an increase in the atomic magnetic moment of the interfacial layer. For eight possible heterojunction structures, the half-metallic gaps in the Co2MnGe bulk have been destroyed by the inevitable interface states. The spin-polarization value of…
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Taxonomy
TopicsHeusler alloys: electronic and magnetic properties · 2D Materials and Applications · MXene and MAX Phase Materials