Table 2 Parameters of the electronic structure of the NV center in diamond as calculated by different theoretical approaches

From: First principles calculation of spin-related quantities for point defect qubit research

Method

3E → 3A2

1A1 → 1E

3E → 1A1

* GW + BSE100

2.09

0.59

1.10

CI on C42H42N101

1.93

1.43

−0.1

Ext. Hubb. + DFT par.102

2.38

0.62

1.35

* Ext. Hubb. + GW fit.103

2.0

0.96

0.6

* CI + CRPA105

2.05

0.89

0.69

Experiment

1.945154

1.19155

≈0.4132

  1. Methods marked by * include structural relaxation effects as well
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