Magnetic interactions in Chevrel phase ternary compounds Page: 3 of 9
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In the case of the rare-earth ternary rhodium borides, our self-consistent
LMTO energy band studies have provided a qualitative understanding of the
underlying electronic structure and some of the basic phenomena observed [1].
All 18 atoms/unit cell were included and total, and partial (by atom type and
by orbital angular momentum) densities of states (DOS) ware used to discuss
qualitatively the origin of magnetism in the first part of the series
(M-'Gd, Tb, Dy, Ho), superconductivity in the second part (M=Er, Tm, Lu)
and the re-entrant state of magnetism at low temperature in ErRh^B^. These
results were also used to predict C42] a possible mixed state in ErRh^B^
at temperatures above the re-entrant magnetism temperature - a state which
may have been seen in the magnetization vs. magnetic field measurements of
Ott, _et aj.. [3] .
The complexity of the crystal structure of the Chevrel phase ternaries
have made difficult even non-self-consistent energy band studies. Instead,
early studies were carried out with approximate molecular cluster - tight
binding [4] and (limited basis set) localized orbital methods [5]. We here
report results of ah initio self-consistent LMTO energy band stuuies of
several of the MMo X compounds (M=Eu and Sn) which include all electrons
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and all 15 atoms in the unit cell. These results, mostly in the form of
total and partial (by atom type and orbital angular momentum) DOS which
show the Eu atoms to be magnetically isolated, are used to interpret a
number of experiments involving the magnetic interactions and superconduc-
tivity in these materials [6].
The band calculations have been performed by use of the Linear Muffin
Tin Orbital (LMTO) method [7] which combines high accuracy with moderate
computing costs. The scheme of calculation is essentially the same as has
been used for calculations on A15 compounds [8] and ternary borides [l].
The full LMTO formalism was used to obtain self-consistent band structures
for the first compound (SnMo S ), while for the others, canonical band
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calculations were used in the initial stage of self-consistency to reduce
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Jarlborg, T. & Freeman, A.J. Magnetic interactions in Chevrel phase ternary compounds, article, January 1, 1979; Illinois. (https://digital.library.unt.edu/ark:/67531/metadc1093491/m1/3/: accessed April 25, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.