Electronic Properties of MoSi2-Type Hf2X Intermetallic Compounds (X=Pd, Ag, Cd)

The Hf z coordinate and the value of the electric field gradient (efg) main component (V zz ), were calculated for three Hf2X compounds (X = Pd, Ag, Cd) on a first-principle basis, using the full potential linear augmented plane wave (LAPW) method. Exchange and correlation effects were treated either by the local spine density approximation (LSDA) or by the more advanced generalized gradient approximation (GGA). The calculated V zz values, in the Hf site, were in very good agreement with available 181Hf TDPAC experimental results.