Formation energies of antisite defects in Y3Al5O12: A first-principles study

Bo Liu; Mu Gu; Xiaolin Liu; Shiming Huang; Chen Ni
March 2009
Applied Physics Letters;3/23/2009, Vol. 94 Issue 12, p121910
Academic Journal
We perform the first-principles calculations for the formation energies of cation antisite defects in Y3Al5O12. This method provides precise values of formation energy and thus allows us to estimate the defect concentration. The calculations show that YAl,16a is the most predominant antisite defects at high temperature for the single crystal growth and its concentration significantly decreases at low temperature for the single-crystalline film preparation. The calculated defect concentrations are quantitatively accord with the experimental estimation. AlY has high formation energy even with excess Al2O3, which indicates AlY is energetically unfavorable and the defect process is not intrinsic but nonstoichiometry.


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