Electronic structure of USb in the non-collinear magnetic state

By an all-electron fully relativistic non-collinear-spin-polarized LAPW method, self-consistent band calculations are performed for both type-I antiferromagnetic and triple-k magnetic structure of USb using the exchange-correlation potential in the local-spin-density approximation. The obtained total energies give a ground state in the triple-k orientation, which is in agreement with the experiment. In the triple-k electronic structure, the Sf states construct split-off bands due to the internal magnetic field, and hybridize with the 6d states. This energetically-5f-localized behavior explains the small experimental specific heat coefficient at low temperature. (C) 1999 Elsevier Science B.V. All rights reserved.