Electronic structure of UPt 3

摘要: Fully relativistic linear muffin-tin orbital electronic band-structure results are presented for ${\mathrm{UPt}}_{3}$ in the experimentally observed hexagonal ${\mathrm{SnNi}}_{3}$ crystal structure. The basic structure is a narrow spin-orbit-split U 5f band at Fermi energy just above filled Pt 5d band. Hybridization between two bands removes states from top of and places them region Besides discussion hybridization, total projected density states, bonding, comparison calculations with different exchange-correlation potential where three have been forced into core (to simulate localized states) also presented. In latter case hybridization changes d-band bonding causes pressure to increase more than would be expected by loss f-electron only. Thus itinerant f character has important observable effects on transition-metal d To better understand band, local crystalline symmetry, ${\mathrm{UIr}}_{3}$, ${\mathrm{UPt}}_{3}$, ${\mathrm{UAu}}_{3}$ cubic ${\mathrm{AuCu}}_{3}$ shown discussed, as well pure fcc metal. Compared much weaker this respect closely resembles ${\mathrm{UAu}}_{3}$.