研究目的
Investigating the magnetism, density of states and spin polarization of atoms at the interface of Ti2NiAl/GaAs(100) heterojunction for potential application in Tunnel Magneto Resistance (TMR) devices.
研究成果
The Ti2NiAl/GaAs(100) heterojunction with TA-ATⅡ structure has the highest spin polarization of 55.77%, making it a promising candidate for further exploitation in TMR devices.
研究不足
The interface states seriously destroy the structural half-metallicity, leading to spin polarization less than 60%. Only the heterojunction with TA-ATⅡ structure retains nearly 60% spin polarization.
1：Experimental Design and Method Selection:
The study employed first-principle calculations within the density functional theory (DFT) to investigate the interfacial properties of Ti2NiAl/GaAs(100) heterojunction.
2：Sample Selection and Data Sources:
The structures of Ti2NiAl and GaAs were constructed based on their experimental lattice constants.
3：List of Experimental Equipment and Materials:
The calculations were performed using the VASP (Vienna ab initio Simulation Package) code.
4：Experimental Procedures and Operational Workflow:
The structures were optimized, and different hetero-structures were built by combining Ti2NiAl and GaAs surfaces. The properties of the interface were obtained after atomic relaxation.
5：Data Analysis Methods:
The magnetism, density of states, and spin polarization of atoms at the interface were analyzed.
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