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When calculating PDOS for an atom in a system, the corresponding electron occupancy or other parameters like the highest band edge/dos value at Fermi level/band center is different when using different smearing methods. When there are no references for the material available how to confirm which smearing method is correct?

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  • $\begingroup$ Usually I guess we refer to the basic theory of your system and see if it is matching the theoretical calculations. Here you can use TB method or Wannier orbitals $\endgroup$ Sep 23, 2023 at 17:05

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This paper "How to analyse a density of states" answers your question quite well I believe. Here's the "conclusion" of the paper.

The density of states reveals striking features of an electronic structure that are often overlooked. This mini-tutorial should serve as a guide for interpreting the DOS of a real material. Not only can important material parameters like band gap and DOS effective mass (which may be derived from Seebeck coefficient measurements) be seen from a DOS, but new, unusual phenomena such as reduced dimensionality and unconventional band shapes can be identified from the shape of a DOS. Such phenomena can also exist deeper in the band, revealing potentially novel behavior of complex materials.

Smearing methods in electronic structure calculations can obscure these essential features and instead introduce artefacts that can be misidentified. These shortcomings can be remedied simply by using the tetrahedron method when computing the DOS and looking for these essential features of a DOS when assessing convergence of the calculation.

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