Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Effect of epitaxial strain on the electronic structure and magnetic
  correlations in infinite-layer (Nd,Sr)NiO$_2$   We present a theoretical study of the effect of electron-electron
interactions and Sr doping on the electronic structure of infinite-layer
(Nd,Sr)NiO$_2$ using the density functional+dynamical mean-field theory
approach. In particular, we explore the impact of epitaxial compressive strain
that experience (Nd,Sr)NiO$_2$ films on the electronic properties, magnetic
correlations, and exchange couplings. Our results reveal the crucial importance
of orbital-dependent correlation effects in the Ni $3d$ shell of Sr-doped
NdNiO$_2$. Upon doping with Sr, it undergoes a Lifshitz transition which is
accompanied by a reconstruction of magnetic correlations: For Sr $x<0.2$
(Nd,Sr)NiO$_2$ adopts the N\'eel $(111)$ antiferromagnetic (AFM) order, while
for $x>0.2$ the $C$-type $(110)$ AFM sets in the unstrained (Nd,Sr)NiO$_2$,
with a highly frustrated region at $x \simeq 0.2$, all within DFT+DMFT at
$T=290$ K. Our results for the N\'eel AFM at Sr $x=0$ suggest that AFM
NdNiO$_2$ appears at the verge of a Mott-Hubbard transition, providing a
plausible explanation for the experimentally observed weakly insulating
behavior of NdNiO$_2$ for Sr $x<0.1$. We observe that the Lifshitz transition
makes a change of the band structure character from electron- to hole-like with
Sr $x$, in agreement with recent experiments. Our results for magnetic
couplings demonstrate an unanticipated frustration of the Ni $3d$ magnetic
moments, which suppresses magnetic order near Sr $x=0.2$. We find that the
effect of frustration is maximal for Sr doping $x \simeq 0.1-0.2$ that nearly
corresponds to the experimentally observed doping value. We conclude that the
in-plane strain adjusts a bandwidth of the Ni $x^2-y^2$ band, i.e., controls
the effect of electron correlations in the Ni $x^2-y^2$ orbitals. The
electronic properties of (Nd,Sr)NiO$_2$ reveal an anomalous sensitivity upon a
change of the crystal structure parameters.

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The categories of this paper are: funct-an
12
The categories of this paper are: nucl-th
25
The categories of this paper are: patt-sol
26
The categories of this paper are: bayes-an
5
The categories of this paper are: gr-qc
0
The categories of this paper are: hep-ph
10
The categories of this paper are: q-bio
15
The categories of this paper are: nucl-ex
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The categories of this paper are: dg-ga
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The categories of this paper are: chao-dyn
20
The categories of this paper are: acc-phys
6
The categories of this paper are: astro-ph
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The categories of this paper are: q-alg
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The categories of this paper are: comp-gas
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The categories of this paper are: ao-sci
3
The categories of this paper are: physics