Prediction of ground-state structures and order-disorder phase transitions in II-III spinel oxides: A combined cluster-expansion method and first-principles study

Atsuto Seko, Koretaka Yuge, Fumiyasu Oba, Akihide Kuwabara, Isao Tanaka
2006 Physical Review B  
Ground-state structures of six II-III spinel oxides are predicted by combining the cluster expansion method and first principles calculations. The ground states of MgGa 2 O 4 and MgIn 2 O 4 are found to be inverse spinels with a tetragonal lattice, whereas those of MgAl 2 O 4 , ZnAl 2 O 4 , ZnGa 2 O 4 , and ZnIn 2 O 4 are normal spinels with a cubic lattice. Order-disorder transition behaviors are examined using Monte Carlo simulations. The orderdisorder transition to exchange octahedral and
more » ... rahedral cations takes place as commonly accepted. In inverse spinels, a new kind of transition to exchange II and III cations in octahedral sites can be recognized, which has not been reported experimentally. Their transition temperatures are evaluated.
doi:10.1103/physrevb.73.184117 fatcat:saiwbkhiqrb3ro4hgkio5nmj7m