Structure, Magnetism, and Electronic Properties of Inverse Heusler Alloy Ti2CoAl/MgO(100) Herterojuction: The Role of Interfaces
Source abstract
Abstract
In this study, the interface structures, atom-resolved magnetism, density of states, and spin polarization of 10 possible atomic terminations in the Ti2CoAl/MgO(100) heterojunction were comprehensively investigated using first-principle calculations. In the equilibrium interface structures, the length of the alloy–Mg bond was found to be much longer than that of the alloy–O bond because of the forceful repulsion interactions between the Heusler interface atoms and Mg atoms. The competition among d-electronic hybridization, d-electronic localization, and the moving effect of the interface metal atoms played an important role in the interface atomic magnetic moment. Unexpected interface states appeared in the half-metallic gap for all terminations. The “ideal” half-metallicity observed in the bulk had been destroyed. In TiAl–Mg and AlAl–O terminations, the maximal spin polarization of about 65% could be reserved. The tunnel magnetoresistance (TMR) value was deduced to be lower than 150% in the Ti2CoAl/MgO(100) heterojunction at low temperature.
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Research context
OpenAlex topics: Heusler alloys: electronic and magnetic properties · MXene and MAX Phase Materials · Hydrogen Storage and Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Physics and Electronic Science, Zunyi Normal University, Zunyi 563002, China
School of Marine Science and Technology, Northwestern Polytechnical University, Xi’an 710072, China
School of Physics, Beijing Institute of Technology, Beijing 100081, China
Guizhou Institute of Technology, Guiyang 550003, China
School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China
School of Mathematics and Physics, Anshun University, Anshun 561000, China
Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, SE-971 87 Luleå, Sweden
Funding
National Natural Science Foundation of China · Key Laboratory and Scientific Research Fundation of Zunyi City · Natural Science Foundation of Technology Department of Guizhou Province of China · Youth Science Foundation of Education Ministry of Guizhou Province of China · The Key Support Discipline of Guizhou Province of China
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