TY - JOUR
T1 - Electronic structure, cohesive, and magnetic properties of the actinide-iridium Laves phases
AU - Eriksson, O.
AU - Johansson, B.
AU - Brooks, M. S. S.
AU - Skriver, Hans Lomholt
N1 - Copyright (1989) by the American Physical Society.
PY - 1989
Y1 - 1989
N2 - The electronic structure of the isostructural AIr2 systems (A=Th, Pa, U, Np, Pu, and Am) has been obtained by means of the scalar relativistic and fully relativistic linear muffin-tin orbital techniques. Ground-state properties such as lattice constants and onset of magnetic order have been calculated and compared with measured data. The hybridization between the actinide 5f and the ligand 5d states and the direct 5f wave-function overlap are found to be of comparable importance for the bandwidth of the itinerant 5f states. The anomalous paramagnetism of PuIr2 can be explained only by a fully relativistic treatment.
AB - The electronic structure of the isostructural AIr2 systems (A=Th, Pa, U, Np, Pu, and Am) has been obtained by means of the scalar relativistic and fully relativistic linear muffin-tin orbital techniques. Ground-state properties such as lattice constants and onset of magnetic order have been calculated and compared with measured data. The hybridization between the actinide 5f and the ligand 5d states and the direct 5f wave-function overlap are found to be of comparable importance for the bandwidth of the itinerant 5f states. The anomalous paramagnetism of PuIr2 can be explained only by a fully relativistic treatment.
U2 - 10.1103/PhysRevB.39.5647
DO - 10.1103/PhysRevB.39.5647
M3 - Journal article
VL - 39
SP - 5647
EP - 5654
JO - Physical Review B (Condensed Matter and Materials Physics)
JF - Physical Review B (Condensed Matter and Materials Physics)
SN - 1098-0121
IS - 9
ER -