An exciting development over the past few decades has been the use of
high-throughput computational screening as a means of identifying promising
candidate materials for a variety of structural or functional properties.
Experimentally, it is often found that the highest-performing materials contain
substantial atomic site disorder. These are frequently overlooked in
high-throughput computational searches however, due to difficulties in dealing
with materials that do not possess simple, well-defined crystallographic unit
cells. Here we demonstrate that the screening of magnetocaloric materials with
the help of the density functional theory-based magnetic deformation proxy can
be extended to systems with atomic site disorder. This is accomplished by
thermodynamic averaging of the magnetic deformation for ordered supercells
across a solid solution. We show that the highly non-monotonic magnetocaloric
properties of the disordered solid solutions Mn(Co1βxβFexβ)Ge and
(Mn1βxβNixβ)CoGe are successfully captured using this method.Comment: Main text: 8 pages, 6 figures. Supplemental Material: 2 pages, 2
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