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

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.