References

Project title	InterfaceHandler: Complex Interface for Semiconductors
Lead CI	Dr Yuefeng Yin — Department of Materials Science and Engineering, Monash University

Methods, software and workflow references

[1] G. Kresse, J. Furthmüller. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B 54, 11169 (1996).

[2] G. Kresse, D. Joubert. From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B 59, 1758 (1999).

[3] J. P. Perdew, K. Burke, M. Ernzerhof. Generalized Gradient Approximation Made Simple. Physical Review Letters 77, 3865 (1996).

[4] S. P. Ong, W. D. Richards, A. Jain, et al. Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis. Computational Materials Science 68, 314–319 (2013).

[5] A. H. Larsen, J. J. Mortensen, J. Blomqvist, et al. The atomic simulation environment — a Python library for working with atoms. Journal of Physics: Condensed Matter 29, 273002 (2017).

[6] A. Jain, S. P. Ong, G. Hautier, et al. Commentary: The Materials Project — a materials genome approach to accelerating materials innovation. APL Materials 1, 011002 (2013).

[7] K. Mathew, J. H. Montoya, A. Faghaninia, et al. Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows. Computational Materials Science 139, 140–152 (2017).

Prior work supporting research track record and computational feasibility

[8] W. Zhao, Y. Zhang, Y. Yin, et al. Giant Berry curvature in the amorphous ferromagnet Co₂MnGa. Matter 8, 101988 (2025).

[9] C. Wang, Y. Yin, T. T. Huynh, M. S. Fuhrer, N. V. Medhekar. Edge-state stabilization and control in 2D topological crystalline insulators. Materials Today Physics 59, 101897 (2025).

[10] Y. Yin, C. Wang, M. S. Fuhrer, N. V. Medhekar. Extracting unconventional spin texture in the 2D topological crystalline insulator bismuthene via tuning bulk–edge interactions. Materials Today Physics 36, 101168 (2023).

[11] Q. Li, J. S. Smith, Y. Yin, C. Wang, M. V. Klymenko, J. H. Cole, N. V. Medhekar. Localized Wannier-function-based tight-binding models for 2D allotropes of bismuth. New Journal of Physics 23, 063403 (2021).

[12] Y. Yin, M. S. Fuhrer, N. V. Medhekar. Selective control of surface spin current in topological pyrite-type OsX₂ (X = Se, Te) crystals. npj Quantum Materials 4, 47 (2019).