Comparison of the Tetrahedron Method to Smearing Methods for the Electronic Density of States

• DOI: 10.48550/arxiv.2103.03469
• Publication Date: 2021-01-01
• Authors: Michael Y. Toriyama; Alex M. Ganose; M. Dylla; Shashwat Anand; J. Park; Madison K. Brod; J. Munro; Kristin A. Persson; Anubhav Jain; G. Jeffrey Snyder
• Keywords: Tetrahedron

The electronic density of states (DOS) highlights fundamental properties materials that oftentimes dictate their properties, such as the band gap and Van Hove singularities. In this short note, we discuss how sharp features can be obscured by smearing methods (such Gaussian Fermi methods) when calculating DOS. While common approach to reach a "converged" material is increase discrete k-point mesh density, show DOS calculated appear converge but not correct Employing tetrahedron method for Brillouin zone integration resolves key far better than methods.