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Electronic properties of pristine GaN with one nitrogen vacancy. (a)The calculated band dispersion without spin polarization. The red and green lines indicate the impurity bands induced by the nitrogen vacancy. (b)The plotted partial charge density of IB1, which is represented by the red line in the band dispersion. (c) The total and partial density of states of spin-polarized solution.
Schematic diagram and the calculated band dispersion under external biaxial strain. (a) Schematic diagram of applying external biaxial strain. (b) and (c) are the non-spin polarized band dispersion for one nitrogen-vacancy contained GaN with 3% and 5% epitaxial strain, respectively.
The plotted partial charge density of impurity states and projected density of states. Two-dimensional slice of the partial charge density of IB1 states of GaN with one nitrogen vacancy without strain (a) and with 5% biaxial strain (b). (c) and (d) are the spin-polarized projected density of states of one nitrogen-vacancy contained GaN with 3% and 5% biaxial strain, respectively. The yellow arrows mean the spin-splitting peaks.
The plotted spin density of two nitrogen vacancies in GaN under 5% biaxial strain. Red and blue color represents the spin-up and spin-down density, respectively.
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