Effects of nonstoichiometry in A3C60 (A= K, Rb)

TL;DR

This study uses self-consistent Hartree calculations to investigate how vacancies in A3C60 compounds (A=K, Rb) affect electronic properties, finding that vacancy potentials are effectively screened and the density of states remains largely unchanged.

Contribution

It introduces a detailed theoretical analysis of vacancy effects in A3C60, showing efficient screening of vacancy potentials and minimal impact on the density of states.

Findings

Vacancy potentials are strongly screened.

Density of states is weakly affected by vacancies.

Vacancies do not significantly alter electronic structure.

Abstract

We perform self-consistent Hartree calculations for a model of A_{3-x}C_{60} (A= K, Rb) to study the effects of the presence of vacancies. We find that the strong vacancy potential is very efficiently screened and that the density of states is only weakly influenced by the presence of vacancies.