General relationships for isovalent cation substitution into oxides with the rocksalt structure Original Research Article

Isovalent cation substitution into rocksalt oxides, MO, has been investigated using atomistic simulation. A strain related parameter, εε, is established that relates the size of a substitutional cation to the host lattice ion for which it has been substituted. This has allowed us to identify relationships between solution energy, defect volume and a strain parameter, which are general for any rocksalt oxide host lattice and as such are predictive for any combination of a divalent cation and rocksalt host lattice.