Interactions on the Fermi Sphere in an All-Electron World: The Projector Augmented Wave Implementation of the Mott-Jones Hamilton Population and the Three Archetypal Sphere Packings
Abstract
The development of computational chemistry packages to translate the wavefunctions from a planewave DFT calculation to atom-centered functions has greatly contributed to the elucidation of bonding and stability in solid-state compounds. Fewer tools are available for the analysis of how nonlocalized, nearly-free electron character can be associated with stability, as proposed by the Mott-Jones (MJ) model. To bridge this divide, we developed the Mott-Jones Hamilton Population (MJHP) as a framework to extract the energetic contributions from interacting planewave pairs in a system's electronic structure. This method illustrates how the MJ effects can be tied to the overall energy of a system and the origins of an electronic pseudogap for a variety of intermetallic phases. However, its implementation has so far been limited to DFT calculations with norm-conserving pseudopotentials. In this article, we present the Projector Augmented Wave realization of the MJHP (PAW-MJHP), aiming to bypass the limitations, computational costs, and high barrier of use associated with the norm-conserving pseudopotentials. We begin by extending the original MJHP equations to the PAW-DFT method and testing its application with the PAW-MJHP analysis of elemental Zn. This test case illustrates the influence of the PAW atomic dataset on the MJHP results, where softer pseudo-wavefunctions lead to unintuitive splittings in the band energy from the MJ effect with destabilizing interactions occurring lower…
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