English

Electronic entropy in Green's-function calculations at finite temperatures

Materials Science 2018-02-26 v1

Abstract

We revise critically existing approaches to evaluation of thermodynamic potentials within the Green's function calculations at finite electronic temperatures. We focus on the entropy and show that usual technical problems related to the multivalued nature of the complex logarithm can be overcome. This results in a simple expression for the electronic entropy, which does not require any contour integration in the complex energy plane. Properties of the developed formalism are discussed and its illustrating applications to selected model systems and to bcc iron with disordered local magnetic moments are presented as well.

Keywords

Cite

@article{arxiv.1802.08495,
  title  = {Electronic entropy in Green's-function calculations at finite temperatures},
  author = {Ilja Turek and Josef Kudrnovsky and Vaclav Drchal},
  journal= {arXiv preprint arXiv:1802.08495},
  year   = {2018}
}

Comments

7 pages, 5 figures

R2 v1 2026-06-23T00:31:18.326Z