Journal
PHYSICAL REVIEW B
Volume 81, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.054114
Keywords
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Funding
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan
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We examine general trends of the ground-state structure and the order-disorder behavior in spinel oxides. We first determine the cation ordering in the ground state and investigate the temperature dependence of the cation distribution in IV-II spinel oxides by combining calculations based on the density-functional theory with the cluster-expansion method. We predict that Mg(2)SnO(4), Zn(2)SnO(4), and Zn(2)TiO(4) have the inverse configuration while Mg(2)TiO(4) has the normal configuration. On the basis of the results for IV-II spinel oxides and those for II-III spinel oxides, the spinels are then classified. The ground-state structure and order-disorder behavior can be classified using the parameters evaluated from the cluster expansion analysis.
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