锕系碳化物和氮化物的基态电子结构
Groundstate electronic structure of actinide carbides and nitrides
摘要：
采用自相互作用修正的局域自旋密度近似（LSD）研究了锕系单碳化物AC（A = U，Np，Pu，Am，Cm）和锕系单氮化物AN中锕系离子的基态价态组态.电子结构的特征在于从U到Cm的f-电子局域化程度逐渐增加，与（更共价的）碳化物相比，（更离子的）氮化物中的局域化倾向略强。巡回带图片被认为是足够的UC和UN可以接受的，而竞争本地化和离域f-电子配置的基础上的基态NpC，PuC，AmC，NpN，和PuN的一个更复杂的流形。完全定域的5 f电子组态在CmC（f7）、CmN（f7）和AmN（f6）中实现。观察到的晶格参数从PuN到AmN的突然增加被发现是与本地化过渡。计算得到的价电子态密度与光电子能谱数据符合得很好。
英文摘要：
The self-interaction corrected (SIC) local spin-density approximation (LSD) is used to investigate the groundstate valency configuration of the actinide ions in the actinide mono-carbides, AC (A = U, Np, Pu, Am, Cm), and the actinide mono-nitrides, AN. The electronic structure is characterized by a gradually increasing degree of f-electron localization from U to Cm, with the tendency towards localization being slightly stronger in the (more ionic) nitrides compared to the (more covalent) carbides. The itinerant band-picture is found to be adequate for UC and acceptable for UN, whilst a more complex manifold of competing localized and delocalized f-electron configurations underlies the groundstates of NpC, PuC, AmC, NpN, and PuN. The fully localized 5f-electron configuration is realized in CmC (f7), CmN (f7), and AmN (f6). The observed sudden increase in lattice parameter from PuN to AmN is found to be related to the localization transition. The calculated valence electron densities of states are in good agreement with photoemission data.
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