Exploratory Band Structure Calculations for Actinide Compounds
The actinides are well known for forming compounds with many of the elements of groups IVB, VB, and VIB of the periodic table. The specific compounds we wish to bring to attention are the carbides, the pnictides (N, P, As, Sb, and Bi), and the chalcogenides (S, Se, and Te) of the actinide metals. Now, a wide variety of interesting physical properties are possessed by the various members of this class of solid state compounds; e. g., all members are of a refractory nature, some members are semiconducting whilst most are fair metallic conductors, and some members are paramagnetic at all investigated temperatures whilst others undergo transitions to ordered magnetic states. But detailed discussions of these compounds’ properties is not our purpose, and since a sampling of their properties may be gained from an inspection of the literature [1¶, 2§], we wish to note here only that a diversity of properties does exist, and that its existence has provided the motivation for our work. Rather, our purpose is to discuss some of the fundamentals necessary for the eventual theoretical understanding of the compounds’ properties. In doing this, we will mainly present a review of some of our work [3–5] which has been concerned with investigating the electronic structure of a subclass of these compounds. The subclass of our interest has been those actinide monocarbides, monopnictides, and monochalcogenides which possess the NaCl type of structure. Throughout, we will denote a general compound in this NaCl-structured subclass as AX. Specific examples of AX compounds are ThP, UC, UAs, NpSb, PuS, etc.
KeywordsBand Structure Fermi Energy Free Atom Band Structure Calculation Rare Earth Compound
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