Comparison of the tetrahedron method to smearing methods for the electronic density of states
File(s)
Working paper
Author(s)
Type
Working Paper
Abstract
The electronic density of states (DOS) highlights fundamental properties of
materials that oftentimes dictate their properties, such as the band gap and
Van Hove singularities. In this short note, we discuss how sharp features of
the density of states can be obscured by smearing methods (such as the Gaussian
and Fermi smearing methods) when calculating the DOS. While the common approach
to reach a "converged" density of states of a material is to increase the
discrete k-point mesh density, we show that the DOS calculated by smearing
methods can appear to converge but not to the correct DOS. Employing the
tetrahedron method for Brillouin zone integration resolves key features of the
density of states far better than smearing methods.
materials that oftentimes dictate their properties, such as the band gap and
Van Hove singularities. In this short note, we discuss how sharp features of
the density of states can be obscured by smearing methods (such as the Gaussian
and Fermi smearing methods) when calculating the DOS. While the common approach
to reach a "converged" density of states of a material is to increase the
discrete k-point mesh density, we show that the DOS calculated by smearing
methods can appear to converge but not to the correct DOS. Employing the
tetrahedron method for Brillouin zone integration resolves key features of the
density of states far better than smearing methods.
Date Issued
2021-03-05
Citation
2021
Publisher
arXiv
Copyright Statement
© 2021 The Author(s).
Identifier
http://arxiv.org/abs/2103.03469v1
Subjects
cond-mat.mtrl-sci
cond-mat.mtrl-sci
Publication Status
Published