Simple point-ion electrostatic model explains the cation distribution in spinel oxides.

نویسندگان

  • Vladan Stevanović
  • Mayeul d'Avezac
  • Alex Zunger
چکیده

The A2BO4 spinel oxides are distinguished by having either a normal (N) or an inverse (I) distribution of the A, B cations on their sublattices. A point-ion electrostatic model parametrized by the oxygen displacement parameter u and by the relative cation valencies Z{A} vs Z{B} provides a simple rule for the structural preference for N or I: if Z{A}>Z{B} the structure is normal for u>0.2592 and inverse for u<0.2578, while if Z{A}0.2578. This rule is illustrated for the known spinel oxides, proving to be ∼98% successful.

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عنوان ژورنال:
  • Physical review letters

دوره 105 7  شماره 

صفحات  -

تاریخ انتشار 2010