Choosing a basis that eliminates spurious solutions in k.p theory

TL;DR

This paper introduces a basis choice in k.p theory that removes spurious solutions while accurately modeling semiconductor band structures, validated by comparison with first-principles calculations.

Contribution

It proposes a new basis in k.p theory that eliminates spurious solutions and improves the accuracy of band structure modeling in narrow-gap semiconductors.

Findings

A basis change yields a Kane-like Hamiltonian without spurious solutions.

The method accurately fits effective masses in narrow-gap semiconductors.

Validation against density-functional calculations confirms the approach's effectiveness.

Abstract

A small change of basis in k.p theory yields a Kane-like Hamiltonian for the conduction and valence bands of narrow-gap semiconductors that has no spurious solutions, yet provides an accurate fit to all effective masses. The theory is shown to work in superlattices by direct comparison with first-principles density-functional calculations of the valence subband structure. A reinterpretation of the standard data-fitting procedures used in k.p theory is also proposed.