Crystal structure stability and electronic properties of the layered nickelate La4Ni3 O10

Abstract

We investigate the crystal structure and the electronic properties of the trilayer nickelate La4Ni3O10 by means of quantum-mechanical calculations in the framework of the density-functional theory. We find that, at low temperature, La4Ni3O10 undergoes a hitherto unreported structural phase transition and transforms to a new monoclinic P21/a phase. This phase exhibits electronic properties in agreement with recent angle-resolved photoemission spectroscopy data reported in H. Li, [Nat. Commun. 8, 704 (2017)10.1038/s41467-017-00777-0] and should be considered in models focused on explaining the observed ∼140 K metal-to-metal phase transition.