Birth and ephemeral life of pseudopotential alchemy

TL;DR

This paper discusses the development of pseudopotential alchemy, a modeling approach for semiconductor heterojunctions that treats complex structures as perturbations of a virtual crystal, enabling better understanding of their electronic properties.

Contribution

It introduces pseudopotential alchemy as a novel method for modeling semiconductor heterojunctions and alloys, facilitating computation and understanding of their electronic and structural properties.

Findings

Pseudopotential alchemy provides a powerful modeling tool.

The approach simplifies complex heterojunctions as perturbations.

It enhances understanding of electronic properties in composite semiconductors.

Abstract

The theory of band offsets at semiconductor interfaces has been one of Alfonso Baldereschi most cherished topics, to which he has made significant contributions, both directly and by enticing peers and disciples, including myself, to delve deeply into it. In this tribute, I recount how a brilliant idea of his for modeling band offsets in a class of semiconductor heterojunctions led to one of our most cited works and brought about the birth of pseudopotential alchemy. This model provides a powerful tool to both compute and fathom the electronic and structural properties of composite semiconductors, such as heterojunctions and alloys, by treating them as small perturbations with respect to a virtual crystal, a system in which different chemical elements occupying crystallographically equivalent lattice sites are represented by an average pseudopotential. This note is intended as a tribute to the fond memories I have of the time spent with, and the science learned from, Alfonso. No attempt will be made at bibliographic completeness in the niche field of pseudopotential alchemy, let alone the much broader one of semiconductor heterojunctions.