Revisiting the Fermi Surface in Density Functional Theory

TL;DR

This paper reviews the importance of the Fermi surface in understanding metallic properties and discusses the challenges of accurately modeling it using density functional theory in complex systems.

Contribution

It provides a comprehensive survey of Fermi surface characteristics in complex materials and highlights key difficulties in theoretical modeling with density functional theory.

Findings

Fermi surface topology is crucial for predicting material properties.

Density functional theory faces challenges in accurately modeling complex Fermi surfaces.

Understanding these difficulties is essential for advancing material predictions.

Abstract

The Fermi surface is an abstract object in the reciprocal space of a crystal lattice, enclosing the set of all those electronic band states that are filled according to the Pauli principle. Its topology is dictated by the underlying lattice structure and its volume is the carrier density in the material. The Fermi surface is central to predictions of thermal, electrical, magnetic, optical and superconducting properties in metallic systems. Density functional theory is a first-principles method used to estimate the occupied-band energies and, in particular, the iso-energetic Fermi surface. In this review we survey several key facts about Fermi surfaces in complex systems, where a proper theoretical understanding is still lacking. We address some critical difficulties.