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

Danilo Puggioni; James M. Rondinelli

doi:10.1103/PhysRevB.97.115116

paper

Crystal structure stability and electronic properties of layered nickelate La $_{4}$ Ni $_{3}$ O $_{10}$

arXiv:1710.06109 · doi:10.1103/PhysRevB.97.115116

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 $P 2_{1} / a$ 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.

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Crystal structure stability and electronic properties of layered nickelate La4​Ni3​O10​

Abstract

References in corpus (5)

Cited by in corpus (16)

Crystal structure stability and electronic properties of layered nickelate La $_{4}$ Ni $_{3}$ O $_{10}$