Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Crystal field, ligand field, and interorbital effects in two-dimensional
  transition metal dichalcogenides across the periodic table   Two-dimensional transition metal dichalcogenides (TMDs) exist in two
polymorphs, referred to as $1T$ and $1H$, depending on the coordination sphere
of the transition metal atom. The broken octahedral and trigonal prismatic
symmetries lead to different crystal and ligand field splittings of the $d$
electron states, resulting in distinct electronic properties. In this work, we
quantify the crystal and ligand field parameters of two-dimensional TMDs using
a Wannier-function approach. We adopt the methodology proposed by Scaramucci et
al. [A. Scaramucci et al., J. Phys.: Condens. Matter 27, 175503 (2015)]. that
allows to separate various contributions to the ligand field by choosing
different manifolds in the construction of the Wannier functions. We discuss
the relevance of the crystal and ligand fields in determining the relative
stability of the two polymorphs as a function of the filling of the $d$-shell.
Based on the calculated parameters, we conclude that the ligand field, while
leading to a small stabilizing factor for the $1H$ polymorph in the $d^1$ and
$d^2$ TMDs, plays mostly an indirect role and that hybridization between
different $d$ orbitals is the dominant feature. We investigate trends across
the periodic table and interpret the variations of the calculated crystal and
ligand fields in terms of the change of charge-transfer energy, which allows
developing simple chemical intuition.

36
The categories of this paper are: cmp-lg
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The categories of this paper are: mtrl-th
20
The categories of this paper are: acc-phys
27
The categories of this paper are: comp-gas
16
The categories of this paper are: stat
5
The categories of this paper are: gr-qc
37
The categories of this paper are: supr-con
3
The categories of this paper are: physics
19
The categories of this paper are: eess
26
The categories of this paper are: bayes-an
17
The categories of this paper are: q-fin
1
The categories of this paper are: cs
22
The categories of this paper are: chao-dyn
15
The categories of this paper are: nucl-ex
11
The categories of this paper are: hep-lat
7
The categories of this paper are: hep-th