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Pressure and temperature shifts of the zero-field splitting for and ions in MgO

The relationship between the EPR cubic parameter a-value and the local structure of ions in crystals has been established by utilizing the crystal-field-like model. A general method for calculating both the local compressibility and local thermal expansion coefficient of the impurities in crystals has been proposed. Results show that the EPR cubic parameter a-value and its pressure and temperature shifts for and can be interpreted uniformly. It is also shown that: (a) the local compressibility and local thermal expansion coefficients of and crystals deduced are close to those of the host lattice, within experimental errors, and that the local bond lengths deduced are quite close to those of the shell model calculation values; and (b) the relation is a good approximation.