The ab initio prediction of charge transfers, ARPES signatures, and superconducting critical temperatures in misfit heterostructures

ORAL

Abstract

We present the first ab initio results for charge transfers, ARPES signatures, and superconducting critical temperatures for misfit materials without an underlying periodic cell. Using refinements of our recently developed Sandwich Mismatched INterface Theory (MINT-Sandwich) method, we explore the aforementioned quantities in the misfit compounds (LaSe)1.14 (NbSe2)1,2. Our results show how to resolve the apparent discrepancy between measured and predicted charge transfer in these misfit compounds, and reveal the true nature charge transfer in these materials.

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Publication: Planned paper of a similar title

Presenters

  • Drake Niedzielski

    • Cornell University

Authors

  • Drake Niedzielski

    • Cornell University

  • Brendan D Faeth

    • Cornell University

  • Berit H Goodge

    • Cornell University

  • Mekhola Sinha

    • Johns Hopkins University

  • Tyrel M McQueen

    • Johns Hopkins University
    • Cornell University
    • Department of Chemistry, Johns Hopkins University

  • Lena F Kourkoutis

    • Cornell University
    • School of Applied and Engineering Physics, Cornell University

  • Tomas A Arias

    • Cornell University