The Study of Electronic Properties of Nitrogen-vacancy Center in Diamond Using Band-unfolding Method

The nitrogen-vacancy center in diamond in a negative charge state is a promising candidate for many applications, such as high-resolution sensors of electric fields [1] and qubits in quantum computers [2]. DFT calculations are often performed in a supercell system. However,  as the supercell increases, the first Brillouin zone (FBZ) shrinks, and the bands get complicated. We have performed the unfolding-band method calculation to study the electronic properties of nitrogen-vacancy center diamond using the OpenMX code [4]. Our results show that the unfolded band of bulk diamond supercell and nitrogen-vacancy center in diamond have fewer lines than the conventional folded band one. The shapes of the unfolded energy bands agree with the primitive cell band. 

References: 

[1] E. V. Oort and M. Glasbeek, Chem. Phys. Lett., 168, 529, (1990).

[2] G. D. Fuchs, G. Burkard, P. V. Klimov, and D. D. Awschalom, Nat. Phys. 7, 789, (2011).

[3] OpenMX: Open-source package for Material eXplorer http://www.openmx-square.org