TITLE

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

AUTHOR(S)
Bo Liu; Mu Gu; Xiaolin Liu; Shiming Huang; Chen Ni
PUB. DATE
March 2009
SOURCE
Applied Physics Letters;3/23/2009, Vol. 94 Issue 12, p121910
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
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.
ACCESSION #
37259547

 

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