Moments developments: II. Application to the crystalline structures and the stacking fault energies of transition metals

The band structure and Fermi surface of ferromagnetic Ni were studied using Mueller's combined interpolation scheme, extended to include spin-orbit and exchange interactions. Uniform exchange splittings were included in the molecular-field approximation. Semiempirical band structure were obtained which gave detailed agreement with experimental data where they were available, and over-all agreement with the results of ab initio calculations. In particular, good fits were obtained to the $X$ pocket and $L$-neck de Haasvan Alphen data, magnetic breakdown effects, optical edges, and valence (i.e., 10.00 electrons/atom). It was possible to fit the $X$ pocket Fermi surface using a "partial" two-center approximation to the tight-binding $d$ parameters. The ${X}_{5}$ quasiellipsoidal pocket was found to have an unusual shape, resulting from anisotropic interaction with the neighboring ${X}_{2}$ band. Moreover, the $d$ bands were sufficiently high in energy that the $X$ pocket had some $s\ensuremath{-}p$ character along its major axis. Many-body mass enhancement factors were found to be nearly uniform (\ensuremath{\approx} 2) after the light-mass $s\ensuremath{-}p$ character was added to the $X$ pocket. For the $d$-band exchange splittings, values of 0.4-0.6 eV were found, depending on assignments of optical edges. The density of states showed a sharp multipeaked structure, which, when smeared out, gave qualitative agreement with the density of states obtained from recent ultraviolet photoemission studies.

Band structure and Fermi surface of ferromagnetic nickel

Effects of Pressure on the Electronic Structure of Transition d-Metals

Martian core heat flux: Electrical resistivity and thermal conductivity of liquid Fe at Martian core P-T conditions

Magnetocrystalline anisotropy energies of Fe16N2 and Fe16C2

The object is to provide a simple scheme for calculating the dependence of the $d$-band structure on the position of the atoms in the crystal. The Korringa-Kohn-Rostoker method in the narrow-band approximation has been used to calculate the nonhybridizing $d$ bands for different crystal structures and for various values of volume/atom, in terms of the position and width of the $d$-scattering resonance. These bands have been fitted by near-neighbor linear combination of atomic orbitals (LCAO) parameters, as in the interpolation schemes of Hodges, Ehrenreich, and Lang, and of Mueller. It is shown that the dependence of the LCAO parameters on structure and volume can be described to a good approximation by simple structure-independent functions. The accuracy of the description for the $d$ bands of the fcc and bcc phases of Fe is about 0.01 Ry. The results are discussed in relation to recent developments in transition-metal band theory.

Structure Dependence of d Bands in Transition Metals

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Structure Dependence of d Bands in Transition Metals