Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Valence skipping, internal doping and site-selective Mott transition in
  PbCoO$_3$ under pressure   We present a computational study of PbCoO$_3$ at ambient and elevated
pressure. We employ the static and dynamic treatment of local correlation in
form of density functional theory + $U$ (DFT+$U$) and + dynamical mean-field
theory (DFT+DMFT). Our results capture the experimentally observed crystal
structures and identify the unsaturated Pb $6s$ - O $2p$ bonds as the driving
force beyond the complex physics of PbCoO$_3$. We provide a geometrical
analysis of the structural distortions and we discuss their implications, in
particular, the internal doping, which triggers transition between phases with
and without local moments and a site selective Mott transition in the
low-pressure phase.

22
The categories of this paper are: chao-dyn
36
The categories of this paper are: cmp-lg
14
The categories of this paper are: math-ph
24
The categories of this paper are: dg-ga
18
The categories of this paper are: econ
6
The categories of this paper are: astro-ph
3
The categories of this paper are: physics
21
The categories of this paper are: adap-org
17
The categories of this paper are: q-fin
7
The categories of this paper are: hep-th
16
The categories of this paper are: stat
10
The categories of this paper are: q-bio
32
The categories of this paper are: atom-ph
15
The categories of this paper are: nucl-ex
12
The categories of this paper are: nucl-th
2
The categories of this paper are: math