Comparative Analysis of Monochalcogenides of Actinides

Kutepov, A L

Lawrence Livermore National Laboratory

关键词: Magnetic Properties;    Magnetism;    Actinides;    Functionals;    36 Materials Science;   

DOI  :  10.2172/883839
RP-ID  :  UCRL-TR-216116
RP-ID  :  W-7405-ENG-48
RP-ID  :  883839

美国|英语

来源: UNT Digital Library

【 摘 要 】

The series of monochalcogenides of actinides NpM, PuM, and AmM (M = S; Se; Te) has been studied with relativistic spin-polarized density functional theory. The electronic and magnetic structure of the compounds has been investigated. It has been shown that the hybridization between 5f-electrons of actinides and p-electrons of S, Se, or Te is practically absent. But there is a transfer of electrons from one element to another. This transfer, apparently, is a cause of a crystal field splitting of the bands, which is superimposed on the spin-orbit splitting. The experimental magnetic properties of the above compounds may be explained in this simple picture, obtained from non-spin-polarized calculations. Accounting for magnetism leads to the excessive spin splitting of the bands and to the disagreement with experimental data. So, present work can be considered as one more evidence, that it is necessary to develop more elaborated theory than DFT for study of magnetism in actinides and their compounds.