Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Atomistic study of an ideal metal/thermoelectric contact: the
  full-Heusler/half-Heusler interface   Half-Heusler alloys such as the (Zr,Hf)NiSn intermetallic compounds are
important thermoelectric materials for converting waste heat into electricity.
Reduced electrical resistivity at the hot interface between the half-Heusler
material and a metal contact is critical for device performance, however this
has yet to be achieved in practice. Recent experimental work suggests that a
coherent interface between half-Heusler and full-Heusler compounds can form due
to diffusion of transition metal atoms into the vacant sublattice of the
half-Heusler lattice. We study theoretically the structural and electronic
properties of such an interface using a first-principles based approach that
combines {\it ab initio} calculations with macroscopic modeling. We find that
the prototypical interface HfNi$_2$Sn/HfNiSn provides very low contact
resistivity and almost ohmic behavior over a wide range of temperatures and
doping levels. Given the potential of these interfaces to remain stable over a
wide range of temperatures, our study suggests that full-Heuslers might provide
nearly ideal electrical contacts to half-Heuslers that can be harnessed for
efficient thermoelectric generator devices.

12
The categories of this paper are: nucl-th
15
The categories of this paper are: nucl-ex
23
The categories of this paper are: solv-int
37
The categories of this paper are: supr-con
30
The categories of this paper are: q-alg
27
The categories of this paper are: comp-gas
3
The categories of this paper are: physics
22
The categories of this paper are: chao-dyn
19
The categories of this paper are: eess
26
The categories of this paper are: bayes-an
34
The categories of this paper are: chem-ph
33
The categories of this paper are: plasm-ph
24
The categories of this paper are: dg-ga
35
The categories of this paper are: mtrl-th
8
The categories of this paper are: hep-ex
32
The categories of this paper are: atom-ph