Moessbauer isomer shift at 57Fe in vanadium

The first principle discrete variational method is used to calculate contact charge densities versus volume at substitutional Fe impurity in V, represented by a 15-atom embedded cluster. The results indicate that the volume dependence of the contact charge densities is related to the depth of the states in energy. Also, the computed isomer shift when compared to the measured shift indicates that the volume corrections to the measured values may be small. We propose that there exists a wavefunction normalization region effect in the finite cluster calculations. (author)