First-principles study of defect energetics in titanium-doped alumina

  title={First-principles study of defect energetics in titanium-doped alumina},
  author={Katsuyuki Matsunaga and Atsutomo Nakamura and Takahisa Yamamoto and Yuichi Ikuhara},
First-principles plane-wave pseudopotential calculations were performed to study electronic structures, structural relaxation, and energetics of point defects in Ti-doped ${\mathrm{Al}}_{2}{\mathrm{O}}_{3}.$ Substitutional and interstitial Ti ions with charge compensating intrinsic defects were considered, and their formation energies were evaluated under various atomic chemical potentials. It was found that substitutional ${\mathrm{Ti}}^{4+}$ ions with charge compensating Al vacancies were… CONTINUE READING