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

Yasuhide Mochizuki, Hirofumi Akamatsu, Yu Kumagai, Fumiyasu Oba

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    4 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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