Relation between Zr4+ Charge transfer energy and average energy gap of host in inorganic compounds

The average energy gap E-g of the chemical bond is calculated in 11 zirconium Compounds based on the dielectric theory of chemical bond for complex structure crystals. The correlation between E-g and charge transfer energy E-CT of O-2-Zr4+ is established and discussed. The results show that the CT energy increases linearly with increasing of the average energy gap E-g. The linear empirical formula is obtained. The calculated results is in good agreement with the experimental values, the maximal error is 0.081 eV, and the relative deviation is only 1.25%. The trend of charge transfer energy in different host. is well illustrated in this work and a new approach for assigning and predicting the position of charge transfer hand is established.