A. J. Freeman and G. H. Lander (Eds.): Handbook of Physics and Chemistry of the Actinides, Volume 1, North Holland, Amsterdam, Oxford, New York, Tokyo 1984. 515 Seiten, Preis: $ 115.50.

Spin-polarized relativistic calculations in linear augmented-Slater-type-orbital method

“…In (1), V(r) and B(r) show the scalar potential and the magnetic field, respectively, each of which is defined by,…”

“…with the CG coefficients C ;μ sm in (19) and the spinor function χ(m). In a spin-unpolarized case, α equals to s = ± 1 2 due to diagonalizing the states with j = + α and then g (r) coupled between the j = + s states with s = ± 1 2 . With the parameter u μ = μ( + 1/2) −1 used in the CG coefficients (19), the simultaneous differential equations to (22) can be written down in a compact form as follows,…”

“…using κ s = −2s( + s + 1 2 ) for s = ± 1 2 [24,26]. By the presence of the last term in (25), we have to handle simultaneously the four differential equations for s = ± 1 2 of ( 24) and (25). Here they are called SPCD equations and a computational algorithm to solve the SPCD equation is described in details elsewhere [26].…”

“…The orbital wave functions have an orthogonality between different quantum numbers, and the electron distributions avoid overlapping as much as possible in space. Thus a cooperative effect between the relativistic effects and the orthogonality brings an 'indirect' relativistic effect that the f electrons spread away with other valence electrons distributed outside them [1] to cohere more by overlapping with valence electrons in the neighbor atoms.…”

“…Furthermore we recognize the unpredictability of valence fluctuation states, especially in lanthanide Eu and Yb compounds. One way to break the deadlock is to go back to the local atomic state as a principle and reconstruct it with the relativistic wave functions in the jj coupling of the f n configuration, for example, according to a concept of the relativistic Hartree-Fock (RHF) method [1,9]. Therefore a relativistic band theory on orbitals in real space should be redeveloped to keep a direct connection between the atoms and the solids together with a high precision and a compatibility like the linear augmented-plane wave (LAPW) method.…”