2018
DOI: 10.21468/scipostphys.5.3.020
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Breathing distortions in the metallic, antiferromagnetic phase of LaNiO$_3$

Abstract: I study the structural and magnetic instabilities in LaNiO 3 using density functional theory calculations. From the non-spin-polarized structural relaxations, I find that several structures with different Glazer tilts lie close in energy. The P nma structure is marginally favored compared to the R3c structure in my calculations, suggesting the presence of finite-temperature structural fluctuations and a possible proximity to a structural quantum critical point. In the spinpolarized relaxations, both structures… Show more

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Cited by 12 publications
(6 citation statements)
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“…A similar observation was made earlier in Ref. 49. In this structure, there are two P derived sites with energies as close as 20 meV when occupied by Li + .…”
Section: Discussionsupporting
confidence: 89%
“…A similar observation was made earlier in Ref. 49. In this structure, there are two P derived sites with energies as close as 20 meV when occupied by Li + .…”
Section: Discussionsupporting
confidence: 89%
“…Nevertheless, with the charge order effects being so weak, one could infer that LaNiO 3 is perhaps better described using Fermi surface arguments [7,28] while the other insulating nickelates RNiO 3 with the smaller R-ionic sizes and with higher charge ordering temperatures can be more intuitively understood in terms of local charge or bond disproportionations [5,6,8,9,11,12]. Note, that recent ab-initio calculations [32] reproduced metallic and antiferromagnetic state of LaNiO 3 , and also predicted charge (or rather bond) disproportionation, whose magnitude is however below our experimental detection limit. One needs special dedicated experiments to probe for the eventual symmetry lowering with the appearance of inequivalent Ni ions.…”
Section: Discussionmentioning
confidence: 99%
“…LaNiO 3 (LNO), with the largest Re cation, is the only Re-NiO 3 nickelate that is metallic down to the lowest temperatures. LNO is a correlated metal 8 and it has long been suspected that the properties of LNO are influenced by its proximity to magnetic and structural instabilities 9,10 , perhaps even by quantum fluctuations resulting from these instabilities 11,12 . However, clear experimental evidence for the effect of quantum fluctuations at low temperatures has not been reported in LNO until now.…”
Section: Introductionmentioning
confidence: 99%