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. This revised version was published online in September 2006 with corrections to the Cover Date.