Crystal structure stability and electronic properties of layered nickelate La$_4$Ni$_3$O$_{10}$

TL;DR

This study uses density functional theory to reveal a previously unreported low-temperature structural phase transition in La4Ni3O10, which aligns with experimental data and impacts understanding of its electronic properties and phase transition behavior.

Contribution

The paper reports a new monoclinic phase of La4Ni3O10 at low temperature, providing insights into its structural and electronic changes not previously documented.

Findings

La4Ni3O10 undergoes a monoclinic P2_1/a phase transition at low temperature.

The new phase's electronic properties match recent experimental ARPES data.

The phase transition explains the observed metal-to-metal transition around 140 K.

Abstract

We investigate the crystal structure and the electronic properties of the trilayer nickelate La$_4$Ni$_3$O$_{10}$ by means of quantum mechanical calculations in the framework of the density functional theory. We find that, at low temperature, La$_4$Ni$_3$O$_{10}$ undergoes a hitherto unreported structural phase transition and transforms to a new monoclinic $P2_1/a$ phase. This phase exhibits electronic properties in agreement with recent angle-resolved photoemission spectroscopy data reported in H.\ Li \emph{et al}., Nat.\ Commun.\ \textbf{8}, 704 (2017) and should be considered in models focused on explaining the observed $\sim$140\,K metal-to-metal phase transition.