Electronic structure and coherence properties of spin defects in two-and three-dimensional semiconductors from first principles*

We report on recent progress in investigating the electronic structure [1] and coherence properties [2] of spin defects in three- and two-dimensional materials using first principles electronic structure calculations (DFT and many body perturbation theory), and spin Hamiltonians [3]. In particular we present results for defects in SiC, and MoS₂.

[1] H. Ma, M. Govoni and G. Galli, npj, Comput. Mat., 6 (85), (2020)
[2] A. Bourassa et al., Nat. Mat. 2020; M. Onizhuk et al. arXiv. 2020. 2010.11077; M. Ye, H. Seo and G. Galli, npj Comp. Mat. 5 (44), 1-6 (2019)
[3] K. Ghosh, H. Ma, V. Gavini and G. Galli, Phys. Rev. Mat. 3, 043801 (2019).