Methodology development

Computational Developments

!!! Under Construction !!!

For calculating certain parameters of the defect system we made some developments into the code VASP (Vienna Ab Initio Simulation Package).

Hyperfine tensor

Hyperfine interaction occurs between the spin of the electron and the spin of a nucleus. For defects the spin of the electron means the spin of the electron of the defect. For example NV^— has spin of S = 1.

We implement the spin density contribution of the core electrons in the Fermi contact term into the hyperfine tensor calculation. We showed that this effect can be enormously large for some point defects, in contrast to previous expectations. Moreover, we find that the combination of HSE06 hybrid density functional together with the contribution of the core spin polarization provides accurate results on prominent point defects in various semiconductors {{#btref: PhysRevB.88.075202}}.

Zero field splitting

<bibtech> @article{PhysRevB.88.075202,

 title = {Hyperfine coupling of point defects in semiconductors by hybrid density functional calculations: The role of core spin polarization},
 author = {Sz\'asz, Kriszti\'an and Hornos, Tam\'as and Marsman, Martijn and Gali, Adam},
 journal = {Phys. Rev. B},
 volume = {88},
 issue = {7},
 pages = {075202},
 numpages = {7},
 year = {2013},
 month = {Aug},
 publisher = {American Physical Society},
 doi = {10.1103/PhysRevB.88.075202},
 url = {http://link.aps.org/doi/10.1103/PhysRevB.88.075202}

} </bibtech>