Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2010-05-17
J. Phys.: Condens. Matter 22 (2010) 495501
Physics
Condensed Matter
Strongly Correlated Electrons
5 pages, 5 figures
Scientific paper
10.1088/0953-8984/22/49/495501
Electronic structure of bcc Np, fcc Pu, Am, and Cm pure metals under pressure has been investigated employing the LDA+U method with spin-orbit coupling (LDA+U+SO). 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 {m-sigma}, nor in {jmj} basis, due to intermediate coupling scheme realizing in these metals that requires some finer treatment. The LDA+U+SO results for the considered transuranium metals reveal bands broadening and gradual 5f electron delocalization under pressure.
Anisimov Vladimir I.
Bystrushkin V. B.
Dremov V. V.
Dyachenko A. A.
Kabirova L. A.
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