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Predicting the strain-mediated topological phase transition in 3D cubic ThTaN3
1School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Gardens Point Campus, QLD 4001, Brisbane, Australia.
Beilstein Journal of Nanotechnology
|July 7, 2018
Summary
The cubic ThTaN3 semiconductor
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Chemistry
Background:
- ThTaN3 is a known semiconductor with a ~1 eV band gap.
- Its electronic properties and potential applications are underexplored.
Purpose of the Study:
- Investigate the electronic properties of ThTaN3 under strain.
- Explore the impact of spin-orbital coupling (SOC).
- Identify potential topological insulating properties.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Analysis of band structure modifications under hydrostatic pressure/strain.
- Evaluation of spin-orbital coupling effects.
Main Results:
- ThTaN3's band gap is highly sensitive to hydrostatic pressure/strain.
- A Dirac cone emerges at 8% compressive strain with high Fermi velocity.
- Significant SOC reduces the band gap by 0.26 eV.
- Strong SOC induces topological insulator properties with a 0.25 eV inverted gap.
Conclusions:
- ThTaN3 exhibits strain-tunable electronic properties.
- It can be engineered into a 3D topological insulator via strain.
- Potential applications in spintronics due to strain-mediated topological transitions.
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