Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Polymorphous density-functional description of paramagnetic phases of
  quantum magnets   The kernel of the study of magnetic quantum materials focuses on the magnetic
phase transitions, among which the most common phenomenon is the transition
between low-temperature magnetic-ordered phase to high-temperature paramagnetic
phase. A paramount question is if such paramagnetic phase of the correlated
solids can be well described by single-particle band theory to facilitate the
experimental observations. In this work, we investigate the properties of
temperature-driven paramagnetic phase via two different approaches within the
framework of density functional theory, monomorphous and polymorphous
description. From a comprehensive comparison of total energies, symmetries and
band structures, we demonstrate the necessity for a proper treatment of
paramagnetic phases with several prototypical examples. For Pauli paramagnetism
phase, the vanishing of spin moments permits us to apply a nonmagnetic
monomorphous description, while for paramagnetism with disordered local
moments, such description imposes unrealistic high symmetry, leading to a
metallic state in certain cases, inconsistent with the experimental
observation. In contrast, the polymorphous description based on a large-enough
supercell with disordered local moments is able to count in the effects of
distinct local environments, such as symmetry lowing, providing a more reliable
paramagnetic electronic structure and total energy compared with experiments.
Our work shed new insights on discovering the temperature-dependent magnetic
phase transition in the field of magnetic quantum materials.

12
The categories of this paper are: nucl-th
11
The categories of this paper are: hep-lat
32
The categories of this paper are: atom-ph
18
The categories of this paper are: econ
23
The categories of this paper are: solv-int
16
The categories of this paper are: stat
10
The categories of this paper are: q-bio
24
The categories of this paper are: dg-ga
1
The categories of this paper are: cs
20
The categories of this paper are: acc-phys
33
The categories of this paper are: plasm-ph
7
The categories of this paper are: hep-th
27
The categories of this paper are: comp-gas
3
The categories of this paper are: physics
25
The categories of this paper are: patt-sol
5
The categories of this paper are: gr-qc