Revisiting the Fermi Surface in Density Functional Theory

3rd International Workshop on Theoretical and Computational Physics: Complex Systems and Interdisciplinary Physics;40th National Conference on Theoretical Physics

物理学;计算机科学

Das, Mukunda P.^1 ; Green, Frederick^2

Department of Theoretical Physics, RSPE, Australian National University, Canberra

ACT

2601, Australia^1

School of Physics, University of New South Wales, Sydney

NSW

2052, Australia^2

关键词: Abstract object;    Electronic band;    First principles method;    Lattice structures;    Metallic systems;    Pauli principle;    Reciprocal space;    Superconducting properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/726/1/012001/pdf
DOI  :  10.1088/1742-6596/726/1/012001

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

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.