TY - JOUR
T1 - Electronic structure of the actinide-Rh3 systems and the 5f localization in UPd3
AU - Eriksson, Olle
AU - Johansson, Börje
AU - Brooks, M. S. S.
AU - Skriver, Hans Lomholt
N1 - Copyright (1989) by the American Physical Society.
PY - 1989
Y1 - 1989
N2 - We present electronic-structure calculations for the isostructural (AuCu3-structure) series of intermetallic compounds ARh3 (A=Ac, Th, Pa, U, Np, Pu, Am, and Cm). The calculations were performed using both the scalar relativistic and the fully relativistic linear muffin-tin orbital (LMTO) method. Calculated cohesive and magnetic properties are compared with available experimental data. The onset of magnetism is discussed by means of a relativistic Stoner theory. The influence of the ligand states on the uranium 5f electrons is studied for the UM3 (M=Mo, Tc, Ru, Rh, Pd, and Ag) series of compounds. The localization of the 5f electrons in UPd3 as opposed to the itinerant 5f behavior for the earlier compounds (UMo3, UTc3 , URu3, and URh3) is explained in terms of the variation of the hybridization between 5f and ligand 4d states through the series.
AB - We present electronic-structure calculations for the isostructural (AuCu3-structure) series of intermetallic compounds ARh3 (A=Ac, Th, Pa, U, Np, Pu, Am, and Cm). The calculations were performed using both the scalar relativistic and the fully relativistic linear muffin-tin orbital (LMTO) method. Calculated cohesive and magnetic properties are compared with available experimental data. The onset of magnetism is discussed by means of a relativistic Stoner theory. The influence of the ligand states on the uranium 5f electrons is studied for the UM3 (M=Mo, Tc, Ru, Rh, Pd, and Ag) series of compounds. The localization of the 5f electrons in UPd3 as opposed to the itinerant 5f behavior for the earlier compounds (UMo3, UTc3 , URu3, and URh3) is explained in terms of the variation of the hybridization between 5f and ligand 4d states through the series.
U2 - 10.1103/PhysRevB.40.9508
DO - 10.1103/PhysRevB.40.9508
M3 - Journal article
VL - 40
SP - 9508
EP - 9518
JO - Physical Review B (Condensed Matter and Materials Physics)
JF - Physical Review B (Condensed Matter and Materials Physics)
SN - 1098-0121
IS - 14
ER -