Electronic structure of the intermetallic compound Gd3Pd

In the present work we have investigated the electronic structure of the intermetallic compound Gd3Pd by using the local spin-density approximation (LSDA) and the LSDA+U approximations to the exchange-correlation potential of the spin-density functional theory. The total density of states curves obtained from the LSDA+U calculations are in quite good agreement with the experimental photoemission spectra. Our estimation for the Coulomb on-site interaction of the Gd 4f-electrons in the Gd3Pd is lower (U = 6.0 eV) compared to that of pure Gd metal (U = 7.5 eV). It is found that the Gd 5d-states play an important role in a correct description of the magnetic state of the Gd3Pd. These itinerant states spin-polarize weakly the Pd ions. The Pd magnetic moments are quite small because the Pd 4d-band is almost filled and narrow in the ordered state of the Gd3Pd. Our results for the magnetic moments of the Gd ions are significantly higher than those of experiments. We suspect that the crystal and magnetic structure of the Gd3Pd is more complicated at low temperatures than at temperatures just below the transition temperature (to the ferromagnetic state). We have also implemented the U parameter to two different electronic shells corresponding to different orbital angular momentum quantum numbers and different ion types. © 2002 Elsevier Science B.V. All rights reserved.