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 $Pnma$ structure is marginally favored compared to the $R\overline{3}c$ structure in my calculations, suggesting the presence of finite-temperature structural fluctuations and a possible proximity to a structural quantum critical point. In the spin-polarized relaxations, both structures exhibit the $\uparrow 0\downarrow 0$ antiferromagnetic ordering with a rock-salt arrangement of the octahedral breathing distortions. The energy gain due to the breathing distortions is larger than that due to the antiferromagnetic ordering. These phases are semimetallic with small three-dimensional Fermi pockets, which is largely consistent with the recent observation of the coexistence of antiferromagnetism and metallicity in LaNiO${}_3$ single crystals by Li \textit{et al.} [arXiv:1705.02589].

Submission to SciPost

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Cited by in corpus (8)

• Antiferromagnetic correlations in the metallic strongly correlated transition metal oxide LaNiO${}_3$
• Energetics of the coupled electronic-structural transition in the rare-earth nickelates
• Charge and spin instabilities in superconducting La${}_3$Ni${}_2$O${}_7$
• Observation of an antiferromagnetic quantum critical point in high-purity LaNiO${}_3$
• Oxygen vacancy induced site-selective mott transition in lanio3
• Tunable disorder and localization in the rare-earth nickelates
• Local Metallic and Structural Properties of the Strongly Correlated Metal LaNiO${}_3$ using ${}^8$Li $\beta$-NMR
• Possible structural quantum criticality tuned by rare-earth ion substitution in infinite-layer nickelates