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arXiv 1005.4482cond-mat.str-el
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压力下超铀金属电阻率和电子结构的演化:数值研究

Evolution of electrical resistivity and electronic structure of transuranium metals under pressure: Numerical investigations

Yu. Yu. Tsiovkin, A. V. Lukoyanov, A. O. Shorikov, A. A. Povzner, L. Yu. Tsiovkina, A. A. Dyachenko, V. B. Bystrushkin, M. V. Raybukhina, M. A. Korotin, V. V. D… 展开作者

Yu. Yu. Tsiovkin, A. V. Lukoyanov, A. O. Shorikov, A. A. Povzner, L. Yu. Tsiovkina, A. A. Dyachenko, V. B. Bystrushkin, M. V. Raybukhina, M. A. Korotin, V. V. Dremov, V. I. Anisimov

摘要:

在相干势近似(CPA)多带电导模型下,研究了纯Np、Pu、Am和Cm金属电子结构随压力的演化对电阻率温度依赖性的影响.在局域密度近似下,采用Hubbard U和自旋轨道耦合修正(LDA+U+SO)方法,计算了纯锕系金属在常压和高压下的电子结构.它们与相应的立方相(bcc或fcc)相比较。后者的态密度被用作电阻率模型研究的起点。所得结果与实验数据吻合良好。根据所提出的电导率模型,利用从头计算的参数,讨论了锕系元素大电阻率的本质。

英文摘要:

The influence of electronic structure evolution upon pressure on the temperature dependencies of electrical resistivity of pure Np, Pu, Am, and Cm metals have been investigated within coherent potential approximation (CPA) for many-bands conductivity model. Electronic structure of pure actinide metals was calculated within the local density approximation with the Hubbard U and spin-orbit coupling corrections (LDA+U+SO) method in various phases at normal conditions and under pressure. They were compared with the corresponding cubic (bcc or fcc) phases. The densities of states of the latter were used as a starting point of model investigations of electrical resistivity. The obtained results were found in good agreement with available experimental data. The nature of large magnitude of resistivity of actinides was discussed in terms of the proposed conductivity model using the ab initio calculated parameters.

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