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Electronic structure of the actinide- Rh 3 systems and the 5 f localization in UPd 3 </mml:mrow…

1989; American Physical Society; Volume: 40; Issue: 14 Linguagem: Inglês

10.1103/physrevb.40.9508

1095-3795

Olle Eriksson, Börje Johansson, M. S. S. Brooks, H. L. Skriver,

Iron-based superconductors research

We present electronic-structure calculations for the isostructural (${\mathrm{AuCu}}_{3}$-structure) series of intermetallic compounds A${\mathrm{Rh}}_{3}$ (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 U${M}_{3}$ (M=Mo, Tc, Ru, Rh, Pd, and Ag) series of compounds. The localization of the 5f electrons in ${\mathrm{UPd}}_{3}$ as opposed to the itinerant 5f behavior for the earlier compounds (${\mathrm{UMo}}_{3}$, ${\mathrm{UTc}}_{3}$ , ${\mathrm{URu}}_{3}$, and ${\mathrm{URh}}_{3}$) is explained in terms of the variation of the hybridization between 5f and ligand 4d states through the series.