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Theoretical investigation of cubic B1-like and corundum (Cr1− x Al x )2O3 solid solutions
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10.1116/1.4795392
/content/avs/journal/jvsta/31/3/10.1116/1.4795392
http://aip.metastore.ingenta.com/content/avs/journal/jvsta/31/3/10.1116/1.4795392
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Figures

Image of FIG. 1.
FIG. 1.

(Color online) Calculated energy versus cubic lattice parameter for perovskite, B1-like and fluorite-like ( )2O3 structures, the latter two including metal and oxygen site vacancies.

Image of FIG. 2.
FIG. 2.

(Color online) Mixing enthalpies of the B1-like structures with ordered vacancies as compared to corundum solid solutions.

Image of FIG. 3.
FIG. 3.

(Color online) Calculated electronic density of states for ( )2O3 solid solutions in B1-like structures with disordered and ordered metal vacancies, as well as in the corundum structure. The total DOS, and the average site projected DOS on Al, Cr, and O atoms are shown.

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/content/avs/journal/jvsta/31/3/10.1116/1.4795392
2013-03-14
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical investigation of cubic B1-like and corundum (Cr1−xAlx)2O3 solid solutions
http://aip.metastore.ingenta.com/content/avs/journal/jvsta/31/3/10.1116/1.4795392
10.1116/1.4795392
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