SciPost logo

Breathing distortions in the metallic, antiferromagnetic phase of LaNiO$_3$

Alaska Subedi

SciPost Phys. 5, 020 (2018) · published 5 September 2018


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 Guo et al. [Nat. Commun. 9, 43 (2018)].

Cited by 11

Crossref Cited-by

Ontology / Topics

See full Ontology or Topics database.

Antiferromagnets Breathing distortions Density functional theory (DFT) LaNiO3 Magnetic instabilities Quantum criticality Structural instabilities

Author / Affiliations: mappings to Contributors and Organizations

See all Organizations.
Funder for the research work leading to this publication