INFERRED PHYSICAL-PROPERTIES OF UT2SI2 (T=RU, RH, PD) FROM SPIN-DENSITY FUNCTIONAL CALCULATIONS

The electronic structure of URU2Si2, URh2Si2 and UPd2Si2 is determined by means of selfconsistent density-functional calculations in the local approximation treating the U 5f states as band states. A pronounced trend in the hybridization strength is exposed and is claimed to give rise to the different magnetic properties of these compounds. Thus we found that strong hybridization of the U 5f and Ru 4d states causes URU2Si2 to be very close to a nonmagnetic-magnetic instability. The densities of states are calculated and are seen to compare well with results of photoemission experiments.