科研之友
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摘要
Two charge states of nitrogen-vacancy (NV) defects in diamond are modeled using density functional theory. Vibrational properties and the free formation energies of the defects are calculated, with the implementation of the charge-neutrality condition for NV to determine the chemical potential of the electron as a function of temperature. We find that at temperatures above 600 K the concentration of NV- becomes greater than that of the NV0.
- 出版日期2012-1-5
