Strain-engineered Peierls instability in layered perovskite La3Ni2 O7 from first principles

Yasuhide Mochizuki, Hirofumi Akamatsu, Yu Kumagai, Fumiyasu Oba

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

Using first-principles calculations, we predict a strong coupling of lattice, charge, and spin degrees of freedom in Ruddlesden-Popper phase La3Ni2O7, which enables a phase control with epitaxial strain. While the bulk ground state is metallic, moderate compressive strain is found to trigger a Peierls transition to an insulating state in concurrence with a breathing distortion of NiO6 octahedra. The Peierls transition is microscopically interpreted as a band-gap opening arising from lifting and lowering of the Ni d-eg states due to the octahedral breathing.

Original languageEnglish
Article number125001
JournalPhysical Review Materials
Volume2
Issue number12
DOIs
Publication statusPublished - Dec 7 2018

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)

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