Theoretical Study on the Compounds NpM2, PuM2, AmM2 (M = Mn, Fe, Ni,Co) and on the System Pu-U

Kutepov, A L

Lawrence Livermore National Laboratory

关键词: Electronic Structure;    Magnetic Properties;    Magnetic Moments;    Actinides;    Hybridization;   

DOI  :  10.2172/928207
RP-ID  :  UCRL-TR-215888
RP-ID  :  W-7405-ENG-48
RP-ID  :  928207

美国|英语

来源: UNT Digital Library

【 摘 要 】

The relativistic spin-polarized density functional theory has been used for the study of electronic and magnetic structure of the compounds NpM{sub 2}, PuM{sub 2} and AmM{sub 2} (M = Mn; Fe;Co;Ni). It has been shown that the peculiarities in their magnetic properties come mainly from the hybridization between 5f-electrons of actinides and 3d-electrons of transition metals. It is interesting, that existence of the local magnetic moments appears to be possible on the atoms, despite the fact that Hill's condition is not satisfied for these compounds of actinides. Besides, the electronic and magnetic structures of PuU have been studied and the comparative analysis of them with another compounds of plutonium and its neighbors in Periodic System: PuNp and PuAm has been performed. It has been found that in all the cases the electronic structure formation is a result of a superposition of spin-orbit and exchange band splitting with some increasing of the role of exchange as we are going to americium. Atoms of plutonium appear to be near the point of equal importance of both interactions.