TY - JOUR
T1 - Hybridization, electronic structure and properties of uranium intermetallics
T2 - URu3, URh3, UPd3, UIr3 and UPt3
AU - Oguchi, Tamio
AU - Freeman, A. J.
N1 - Funding Information:
Work at Northwestern University was supported by the National Science Foundation (DMR grant No. 85-18607) and at Argonne National Laboratory by the Department of Energy. We are grateful for a computing grant on the ER CRAY. One of us (A.J.F.) thanks L.J. Vamerin for handling the editorial aspects of this manuscript - including the anonymous refereeing.
PY - 1986/10
Y1 - 1986/10
N2 - Results of fully-relativistic local density energy band calculations for uranium intermetallics, URu3 URh3, UPd3, UIr3 and UPt3, are presented. These include energy bands projected by angular momentum and atom type, total and projected densities of states, specific heat mass enhancement factors and Stoner factors, Systematic variations in hybridization between uranium and transition-metal (X) states,particularly U-f and X-d, are found. The effects of crystal structure on the electronic structure of UPt3 are examined. The f-d hybridization in the observed hexagonal UPt3 phase is larger than that in the cubic phase. It is shown by inspecting the wavefunctions on the Fermi surface that the large k-dependence of the hybridization results in strong anistropy of the Fermi surface.
AB - Results of fully-relativistic local density energy band calculations for uranium intermetallics, URu3 URh3, UPd3, UIr3 and UPt3, are presented. These include energy bands projected by angular momentum and atom type, total and projected densities of states, specific heat mass enhancement factors and Stoner factors, Systematic variations in hybridization between uranium and transition-metal (X) states,particularly U-f and X-d, are found. The effects of crystal structure on the electronic structure of UPt3 are examined. The f-d hybridization in the observed hexagonal UPt3 phase is larger than that in the cubic phase. It is shown by inspecting the wavefunctions on the Fermi surface that the large k-dependence of the hybridization results in strong anistropy of the Fermi surface.
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U2 - 10.1016/0304-8853(86)90032-6
DO - 10.1016/0304-8853(86)90032-6
M3 - Article
AN - SCOPUS:0022794633
SN - 0304-8853
VL - 61
SP - 233
EP - 245
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
IS - 3
ER -