Open AccessAb-Initio Study on Plutonium Compounds Pu3M (M=Al, Ga, In), PuNp and Elemental Neptunium
Author(s) -
Andrey Kutepov
Publication year - 2005
Language(s) - English
Resource type - Reports
DOI - 10.2172/928154
Subject(s) - neptunium , actinide , plutonium , magnetic moment , density functional theory , spin (aerodynamics) , electronic structure , americium , ab initio , chemistry , ab initio quantum chemistry methods , atomic physics , materials science , condensed matter physics , radiochemistry , computational chemistry , physics , nuclear chemistry , molecule , thermodynamics , organic chemistry
Using spin-polarized relativistic density functional theory the electronic and magnetic structures for the plutonium compounds Pu{sub 3}M(M = Al; Ga; In) and PuNp have been investigated. For the first group of compounds the enhanced hybridization between Pu 5f and p-states of alloying element, as it has been found in spin-polarized calculations, is believed to be the main reason for the higher formation energies obtained in such kind of studies in comparison with the non-spin-polarized case. Also, comparative analysis of the actinides U, Np, Pu, Am, and Cm has been performed based on their electronic and magnetic structure. Some noticeable difference in the calculated magnetic structure was discovered between the actinide with local magnetic moments (Cm) and the actinides (Pu, Am) in which magnetic moments were found only in the calculations