The DOS for the one Ga vacancies in 32-atom GaN supercell is shown in (a). (b) and (c) show the DOS equivalent and nonequivalent N atom around the vacancies, respectively. Positive (negative) values correspond to the up (down) spin. The Fermi level is set to 0 eV.
The total DOS for the Ca-doped GaN with doped concentration 6.25% is shown in (a). (b) shows the partial DOS of state for the doped Ca atom, and (c) and (d) show the DOS for the equivalent and nonequivalent N atom around the doped Ca atom, respectively. The positive (negative) channel represents the up (down) spin, respectively. The Fermi level is set to 0 eV.
The defect concentration vs growth temperature for Ga doped GaN under different growth conditions (▽ for under N-rich growth condition that corresponds to the right defect concentration and ▼ for under N-realistic growth condition that corresponds to the left defect concentration) are shown, respectively.
The formation energies (eV/supercell) for the four doped configurations under N-rich condition and Ga-rich condition are listed as following.
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