Ab initio supercell calculations on nitrogen-vacancy center in diamond: its electronic structure and hyperfine tensors - Condensed Matter > Other Condensed MatterReport as inadecuate




Ab initio supercell calculations on nitrogen-vacancy center in diamond: its electronic structure and hyperfine tensors - Condensed Matter > Other Condensed Matter - Download this document for free, or read online. Document in PDF available to download.

Abstract: The nitrogen-vacancy center in diamond is a promising candidate for realizingthe spin qubits concept in quantum information. Even though this defect isknown for a long time, its electronic structure and other properties have notyet been explored in detail. We study the properties of the nitrogen-vacancycenter in diamond through density functional theory within the local spindensity approximation, using supercell calculations. While this theory isstrictly applicable for ground state properties, we are able to give anestimate for the energy sequence of the excited states of this defect. We alsocalculate the hyperfine tensors in the ground state. The results clearly showthat: i the spin density and the appropriate hyperfine constants are spreadalong a plane and unevenly distributed around the core of the defect; ii themeasurable hyperfine constants can be found within about 7 A from the vacancysite. These results have important implications on the decoherence of theelectron spin which is crucial in realizing the spin qubits in diamond.



Author: Adam Gali, Maria Fyta, Efthimios Kaxiras

Source: https://arxiv.org/



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