Suppression of Peierls-like, nesting-based instabilities in solids

TL;DR

This paper investigates how the Bloch wave nature and k-dependent hybridization of atomic states suppress Peierls-like lattice instabilities in solids, challenging traditional nesting-based instability theories.

Contribution

It reveals that strong k-dependent hybridization can suppress lattice instabilities, providing a new perspective on material stability beyond Fermi surface nesting.

Findings

Suppression of Peierls-like instabilities in H and Li chains.

Role of wavefunction hybridization in stability.

Implications for searching stable materials.

Abstract

The understanding of lattice instabilities is of vast importance in material science. The famous example is the Peierls instability of one-dimensional metals and for strongly-nested Fermi surfaces in two and three dimensions. Through an analysis of H and Li chains in band theory, we find that the Bloch wave nature of the wavefunctions, if involving strong k-dependent hybridization of oppositeparity atomic states, strongly suppresses susceptibility peaks and associated instabilities and is thus essential to consider in searching for materials with strong responses to external perturbations.