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首页> 外文期刊>Journal of Nuclear Materials: Materials Aspects of Fission and Fusion >Electronic-structure theory of plutonium chalcogenides
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Electronic-structure theory of plutonium chalcogenides

机译:硫属元素ides的电子结构理论

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The correlated band theory methods, the around-mean-field LDA + U and dynamical LDA + HIA (Hub-bard-I), are applied to investigate the electronic structure of Pu chalcogenides. The LDA + U calculations for PuX (X = S, Se, Te) provide non-magnetic ground state in agreement with the experimental data. Non-integer filling of 5f-manifold (from approx. 5.6 in Pus to 5.7 PuTe). indicates a mixed valence ground state which combines f(5) and f(6) multiplets. Making use of the dynamical LDA+HIA method the photoelectron spectra are calculated in good agreement with experimental data. The three-peak feature near E-F attributed to 5f-manifold is well reproduced by LDA + HIA, and follows from mixed valence character of the ground state.
机译:采用相关能带理论方法,研究了近场平均LDA + U和动态LDA + HIA(Hub-bard-I),研究了硫族硫化物的电子结构。 PuX(X = S,Se,Te)的LDA + U计算提供了与实验数据一致的非磁性基态。 5f流形的非整数填充(从Pus中的5.6到5.7 PuTe的大约)。表示结合了f(5)和f(6)多重态的混合价基态。利用动态LDA + HIA方法,计算出的电子光谱与实验数据吻合良好。 LDA + HIA很好地重现了归因于5f流形的E-F附近的三峰特征,并遵循基态的混合价态特征。

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