Electronic nematicity in FeSe: a first-principles perspective

TL;DR

This study demonstrates that first-principles DFT calculations, when carefully applied, can reveal nematic solutions in FeSe that align with experimental observations, highlighting two distinct nematic states with different symmetry properties.

Contribution

The paper shows that proper DFT methods can identify nematic solutions in FeSe, including a novel $E_u$ nematicity beyond previous theories, with implications for understanding its electronic structure.

Findings

Two nematic solutions identified at DFT+$U$ or hybrid functional levels.

The $B_{1g}$ and $E_u$ nematic states correspond to different symmetry representations.

The $E_u$ nematic state involves orbital mixing and inversion symmetry breaking, affecting Fermi surface features.

Abstract

Electronic nematicity is an important order in most iron-based superconductors, and FeSe represents a unique example, in which nematicity disentangles from spin ordering. It is commonly perceived that this property arises from strong electronic correlation, which can not be properly captured by density functional theory (DFT). Here, we show that by properly considering the paramagnetic condition and carefully searching the energy landscape with symmetry-preconditioned wavefunctions, two nematic solutions stand out at either the DFT+$U$ or hybrid functional level, both of which are lower in energy than the symmetric solution. The ground-state band structure and Fermi surface can be well compared with the recent experimental results. Symmetry analysis assigns these two new solutions to the $B_{1g}$ and $E_u$ irreducible representations of the D$_{4h}$ point group. While the $B_{1g}$ Ising nematicity has been widely discussed in the context of vestigial stripe antiferromagnetic order, the two-component $E_u$ vector nematicity is beyond previous theoretical discussion. Distinct from the $B_{1g}$ order, the $E_u$ order features mixing of the Fe $d$-orbitals and inversion symmetry breaking, which lead to striking experimental consequences, e.g. missing of an electron pocket.