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

作者：Murphy S T^*; Lu H; Grimes R W

来源：Journal of Physics and Chemistry of Solids, 2010, 71(5): 735-738.

DOI：10.1016/j.jpcs.2010.01.011

• Oxides
• Ab initio calculations
• Point defects

Isovalent cation substitution into rocksalt oxides, MO, has been investigated using atomistic simulation. A strain related parameter, c, 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.

• 出版日期2010-5