在压力下的超铀金属的电子结构和磁态。

Electronic structure and magnetic state of transuranium metals under pressure.

机构信息

Institute of Metal Physics, Russian Academy of Sciences-Ural Division, 620990 Yekaterinburg, Russia. Ural Federal University, 620002 Yekaterinburg, Russia.

出版信息

J Phys Condens Matter. 2010 Dec 15;22(49):495501. doi: 10.1088/0953-8984/22/49/495501.

DOI:10.1088/0953-8984/22/49/495501

PMID:21406785

Abstract

The electronic structures of bcc Np, fcc Pu, Am, and Cm pure metals under pressure have been investigated employing the LDA + U method with spin-orbit coupling (LDA + U + SO). The magnetic state of the actinide ions was analyzed in both LS and jj coupling schemes to reveal the applicability of corresponding coupling bases. It was demonstrated that whereas Pu and Am are well described within the jj coupling scheme, Np and Cm can be described appropriately neither in a {mσ}, nor in a {jmj} basis, due to intermediate coupling scheme realization in these metals that requires some finer treatment. The LDA + U + SO results for the considered transuranium metals reveal band broadening and gradual 5f electron delocalization under pressure.

摘要

采用考虑自旋轨道耦合（LDA + U + SO）的局域密度近似加 U 方法（LDA + U），研究了 bcc Np、fcc Pu、Am 和 Cm 纯金属在压力下的电子结构。在 LS 和 jj 耦合方案中分析了锕系离子的磁态，以揭示相应耦合基的适用性。结果表明，尽管 Pu 和 Am 在 jj 耦合方案中得到了很好的描述，但 Np 和 Cm 既不能在 {mσ} 也不能在 {jmj} 基中得到适当的描述，因为这些金属中存在中间耦合方案，需要更精细的处理。对于所考虑的超铀金属，LDA + U + SO 的结果表明，在压力下带宽变宽，5f 电子逐渐离域。