Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Looking for new thermoelectric materials among the TMX intermetallics
  using high-throughput calculations   Within 4 different crystal structures, 2280 ternary intermetallic
configurations have been investigated via high-throughput density functional
theory calculations in order to discover new semiconducting materials. The
screening is restricted to intermetallics with the equimolar composition TMX,
where T is a transition metal from the Ti, V, Cr columns, Sr, Ba, Y and La, M
an element from the first line of transition metals and X a sp elements (Al, P,
Si, Sn and Sb), i.e. to a list of 24 possible elements. Since the calculations
are done combinatorically, every possible ternary composition is considered,
even those not reported in the literature. All these TMX configurations are
investigated in the 4 most reported structure-types: TiNiSi, MgAgAs, BeZrSi and
ZrNiAl. With an excellent agreement between calculations and literature for the
reported stable phases, we identify 472 possible stable compounds among which
21 are predicted as non-metallic. Among these 21 compositions, 4 could be
considered as new semiconductors.

37
The categories of this paper are: supr-con
18
The categories of this paper are: econ
0
The categories of this paper are: hep-ph
6
The categories of this paper are: astro-ph
32
The categories of this paper are: atom-ph
26
The categories of this paper are: bayes-an
33
The categories of this paper are: plasm-ph
34
The categories of this paper are: chem-ph
7
The categories of this paper are: hep-th
22
The categories of this paper are: chao-dyn
28
The categories of this paper are: alg-geom
3
The categories of this paper are: physics
16
The categories of this paper are: stat
27
The categories of this paper are: comp-gas
8
The categories of this paper are: hep-ex
23
The categories of this paper are: solv-int