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

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.