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By LDA+U method with spin-orbit coupling (LDA+U+SO) the magnetic state andelectronic structure have been investigated for plutonium in \delta and \alphaphases and for Pu compounds: PuN, PuCoGa5, PuRh2, PuSi2, PuTe, and PuSb. Formetallic plutonium in both phases in agreement with experiment a nonmagneticground state was found with Pu ions in f^6 configuration with zero values ofspin, orbital, and total moments. This result is determined by a strongspin-orbit coupling in 5f shell that gives in LDA calculation a pronouncedsplitting of 5f states on f^{5/2} and f^{7/2} subbands. A Fermi level is in apseudogap between them, so that f^{5/2} subshell is already nearly completelyfilled with six electrons before Coulomb correlation effects were taken intoaccount. The competition between spin-orbit coupling and exchange (Hund)interaction (favoring magnetic ground state) in 5f shell is so delicatelybalanced, that a small increase (less than 15%) of exchange interactionparameter value from J_H=0.48eV obtained in constrain LDA calculation wouldresult in a magnetic ground state with nonzero spin and orbital moment values.For Pu compounds investigated in the present work, predominantly f^6configuration with nonzero magnetic moments was found in PuCoGa5, PuSi2, andPuTe, while PuN, PuRh2, and PuSb have f^5 configuration with sizeable magneticmoment values. Whereas pure jj coupling scheme was found to be valid formetallic plutonium, intermediate coupling scheme is needed to describe 5f shellin Pu compounds. The results of our calculations show that both spin-orbitcoupling and exchange interaction terms in the Hamiltonian must be treated in ageneral matrix form for Pu and its compounds.Comment: 20 pages, LaTeX; changed discussion on reference pape

physical review. b, condensed matter and materials physics

Magnetic state and electronic structure of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>δ</mml:mi></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>phases of metallic Pu and its compounds

Magnetic state and electronic structure of theδandαphases of metallic Pu and its compounds