Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Discovery of materials with extreme work functions by high-throughput
  density functional theory and machine learning   The work function is the key surface property that determines how much energy
is required for an electron to escape the surface of a material. This property
is crucial for thermionic energy conversion, band alignment in
heterostructures, and electron emission devices. Data-driven predictions of
bulk material properties have been widely explored and work functions of
elemental crystals have been studied thoroughly. However, the work functions of
more complex compounds have not been investigated with a data-driven framework
yet. Here, we present a high-throughput workflow using density functional
theory (DFT) to calculate the work function of 29,270 surfaces (23,603 slab
calculations) that we created from 2,492 bulk materials, including up to
ternary compounds. Based on this database we develop a physics-based approach
to featurize surfaces and use supervised machine learning to predict the work
function. Our (random forest) model achieves a mean absolute test error of 0.19
eV, which is more than 4 times better than the baseline and comparable to the
accuracy of DFT. This surrogate model enables rapid predictions of the work
function ($\sim 10^5$ faster than DFT) across a vast chemical space and
facilitates the discovery of material surfaces with extreme work functions for
energy conversion and electronic applications.

30
The categories of this paper are: q-alg
24
The categories of this paper are: dg-ga
32
The categories of this paper are: atom-ph
37
The categories of this paper are: supr-con
17
The categories of this paper are: q-fin
5
The categories of this paper are: gr-qc
29
The categories of this paper are: funct-an
35
The categories of this paper are: mtrl-th
6
The categories of this paper are: astro-ph
11
The categories of this paper are: hep-lat
10
The categories of this paper are: q-bio
20
The categories of this paper are: acc-phys
22
The categories of this paper are: chao-dyn
27
The categories of this paper are: comp-gas
28
The categories of this paper are: alg-geom
7
The categories of this paper are: hep-th