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000200876 1001_ $$0P:(DE-Juel1)158022$$aLi, Yan$$b0$$ufzj
000200876 245__ $$aDefect formation energies in A2B2O7 pyrochlores
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000200876 520__ $$aWe performed ab initio calculations of the cation antisite and anion Frenkel pair defect formation energies for a series of pyrochlores. The obtained energies correlate well with the stability field of pyrochlore. We found that in the compounds that tend to crystallize as a disordered fluorite, the anion Frenkel pair defect formation energy is negative. This correlation suggests that the low energy cost for defect accumulation is one of the driving forces behind the order–disorder transition in pyrochlores.
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000200876 7001_ $$0P:(DE-Juel1)137024$$aKowalski, Piotr$$b1$$eCorresponding Author
000200876 7001_ $$0P:(DE-Juel1)156345$$aBeridze, George$$b2$$ufzj
000200876 7001_ $$0P:(DE-HGF)0$$aBirnie, April R.$$b3
000200876 7001_ $$0P:(DE-Juel1)142526$$aFinkeldei, Sarah$$b4$$ufzj
000200876 7001_ $$0P:(DE-Juel1)130324$$aBosbach, Dirk$$b5$$ufzj
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