1201.5971 (Junais Habeeb Mokkath et al.)

First-principles study of structural, magnetic and electronic properties
of small FeRh alloy clusters    [PDF]

Junais Habeeb Mokkath, G. M. Pastor

The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm
Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a
generalized-gradient approximation to density-functional theory. For $N = m+n
\leq 6$ a thorough sampling of all cluster topologies has been performed, while
for $N = 7$ and 8 only a few representative topologies are considered. In all
cases the entire concentration range is systematically investigated. All the
clusters show ferromagnetic-like order in the optimized structures. As a
result, the average magnetic moment per atom $\bar\mu_N$ increases
monotonously, which is almost linear over a wide range of concentration with Fe
content. A remarkable enhancement of the local Fe moments beyond 3 $\mu_B$ is
observed as result of Rh doping. The composition dependence of the binding
energy, average magnetic moment and electronic structure are discussed.

View original: http://arxiv.org/abs/1201.5971