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 isoenergetic 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.
Highlights
Density Functional Theory (DFT) is the “model of choice” for understanding condensed matter at low energies
The interaction parameters are inherently two-body properties that cannot be simulated merely in single-particle terms. This means that density functional theory for the ground state alone, viewed as the definitive and optimal strictly single-particle description of a many-body system, is insufficient to capture many significant response properties of a real, correlated system
Is the DFT-Kohn-Sham Fermi surface a ground-state property? At the start of this Section we examined the wider issues of principle leading to this question
Summary
Density Functional Theory (DFT) is the “model of choice” for understanding condensed matter at low energies. The interaction parameters are inherently two-body properties that cannot be simulated merely in single-particle terms This means that density functional theory for the ground state alone, viewed as the definitive and optimal strictly single-particle description of a many-body system, is insufficient to capture many significant response properties of a real, correlated system. It is the response of a system over the entire arsenal of experimental probes that provides the structural information one needs to discover. Our Summary with conclusions is presented in the final Section
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