Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Screened hybrid functional applied to 3d^0-->3d^8 transition-metal
  perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on
  the structural, electronic and magnetic properties   We assess the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened
hybrid density functional scheme applied to the perovskite family LaMO3
(M=Sc-Cu) and discuss the role of the mixing parameter alpha (which determines
the fraction of exact Hartree-Fock exchange included in the density functional
theory (DFT) exchange-correlation functional) on the structural, electronic,
and magnetic properties. The physical complexity of this class of compounds,
manifested by the largely varying electronic characters
(band/Mott-Hubbard/charge-transfer insulators and metals), magnetic orderings,
structural distortions (cooperative Jahn-Teller like instabilities), as well as
by the strong competition between localization/delocalization effects
associated with the gradual filling of the t_2g and e_g orbitals, symbolize a
critical and challenging case for theory. Our results indicates that HSE is
able to provide a consistent picture of the complex physical scenario
encountered across the LaMO3 series and significantly improve the standard DFT
description. The only exceptions are the correlated paramagnetic metals LaNiO3
and LaCuO3, which are found to be treated better within DFT. By fitting the
ground state properties with respect to alpha we have constructed a set of
'optimum' values of alpha from LaScO3 to LaCuO3: it is found that the 'optimum'
mixing parameter decreases with increasing filling of the d manifold (LaScO3:
0.25; LaTiO3 & LaVO3: 0.10-0.15; LaCrO3, LaMnO3, and LaFeO3: 0.15; LaCoO3:
0.05; LaNiO3 & LaCuO3: 0). This trend can be nicely correlated with the
modulation of the screening and dielectric properties across the LaMO3 series,
thus providing a physical justification to the empirical fitting procedure.

29
The categories of this paper are: funct-an
20
The categories of this paper are: acc-phys
18
The categories of this paper are: econ
28
The categories of this paper are: alg-geom
21
The categories of this paper are: adap-org
36
The categories of this paper are: cmp-lg
34
The categories of this paper are: chem-ph
9
The categories of this paper are: nlin
23
The categories of this paper are: solv-int
5
The categories of this paper are: gr-qc
17
The categories of this paper are: q-fin
0
The categories of this paper are: hep-ph
27
The categories of this paper are: comp-gas
2
The categories of this paper are: math
7
The categories of this paper are: hep-th
32
The categories of this paper are: atom-ph