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| - First Principles Calculation of Defect Formation Energies in Sr- and Mg-Doped LaGaO3
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| - First-principles calculations with projector augmented wave method has been carried out for Sr- and/or Mg-doped rhombohedral LaGaO3. The formation energies of 10 kinds of defects have been systematically computedin consideration of temperature and oxygen partial pressure. Sr2+ ion is found to be stable at La site ratherthan Ga site, whereas Mg2+ ion is stable at Ga site. The solution of dopants accompanied with the formationof oxygen vacancies shows the lowest energy at temperatures of 500−1600 K and oxygen partial pressure of10-21 to 1 atm. Defects resulting in n- or p-type conductivity are energetically unfavorable under theseconditions. The present theoretical results are consistent with experimental results of doped LaGaO3 in theliterature regarding both site preference of dopants and the dependence of ionic conductivity on oxygen partialpressure. Substituting Sr2+ and Mg2+ ions with the formation of O2- vacancies are confirmed to be predominantdefects in temperatures of 500−1600 K and oxygen partial pressures of 10-21 to 1 atm in r-LaGaO3 bymeans of first principles calculation.
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