An adaptive algorithm for n-body field expansions
Weinberg, Martin D.
1998-05-28
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The layered structure of the iron based superconductors gives rise to a more
or less pronounced two-dimensionality of their electronic structure, most
pronounced in LaOFeAs. A consequence are distinct surface states to be expected
to influence any surface sensitive experimental probe. In this work a detailed
density functional analysis of the cleavage behavior and the surface electronic
structure of LaOFeAs is presented. The surface states are obtained to form
two-dimensional bands with their own Fermi surfaces markedly different from the
bulk electronic structure.
Comment: 4 pages + supplementary information
Comment: 10 pages, 4 figures
Comment: 15 pages, 3 figures, J. Comput. Chemistry (accepted)
Comment: 14 pages, 4 figures. Corrected some typos in references. Added
reference to PAW+U. Increased size of Fig. 3
The electronic structure and magnetic properties of disordered
Fe$_{x}$Pd$_{100-x}$ alloys $(50 < x < 85)$ are investigated in the framework
of density functional theory using the full potential local orbital method
(FPLO). Disorder is treated in the coherent potential approximation (CPA). Our
calculations explain the experimental magnetization data. The origin of the
tetragonal distortion in the Fe-Pd magnetic shape memory alloys is found to be
a Jahn-Teller like effect which allows the system to reduce its band energy in
a narrow composition range. Prospects for an optimization of the alloys'
properties by adding third elements are discussed.
We report a density-functional study of the heteronuclear CoIr dimer adsorbed
on benzene or graphene. In either case CoIr prefers an upright position above
the center of a carbon hexagon with the Co atom next to it. The Ir atom stays
away from the carbon ring and thus preserves its free-atom-like properties.
This results in a very large magnetic anisotropy of more than 0.2 eV per dimer.
So high a value should suffice for long-term data storage at the temperature of
liquid nitrogen.
Comment: - 7 pages, 7 figures - the paper is intended for a special issue on
the occasion of M. Faehnles 60th birthday
Comment: 8 pages, 8 figures
