Ion-electron pseudopotentials for liquid alloys with small charge-transfer effects

Abstract

A formalism for computing pseudopotentials for alloys is presented which introduces small charge-transfer effects, so that metallic bonding is still dominant. In this work, the pseudopotentials are calculated by taking into account, through averages, the presence of the two types of ions using the neutral pseudoatom method and by allowing for small chemical effects through charge transfer from the conduction band to one of the components of the alloy. Two possible models for the charge transfer are discussed. Results are presented for a liquid Li-Ba alloy as a test case.