py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations
نویسندگان
چکیده
Squires et al., (2023). py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations. Journal of Open Source Software, 8(82), 4962, https://doi.org/10.21105/joss.04962
منابع مشابه
Revised self-consistent continuum solvation in electronic-structure calculations.
The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. We first recast the problem in terms of induced polarization charges that act as a direct mapping of the self-consistent continuum dielectri...
متن کاملIntegral representation of the Fermi distribution and its applications in electronic-structure calculations.
Many important quantities in electronic structure calculations are given as sums or integrals involving the Fermi distribution. These integrals usually cannot be solved analytically. Many methods have therefore been developed to evaluate these integrals approximately, the best known being the Sommerfeld expansion' and the Matsubara expansion. Here we derive an integral representation which will...
متن کاملCanonical and microcanonical calculations for fermi systems
Recursion relations are presented that allow exact calculation of canonical and microcanonical partition functions of degenerate Fermi systems, assuming no explicit two-body interactions. Calculations of the level density, sorted by angular momentum, are presented for 56Ni. The issue of treating unbound states is also addressed.
متن کاملFermi surface and electronic structure of Pb/Ge„111..
The electronic structure of Pb/Ge~111! has been probed along the temperature-induced phase transition a 2A33A3R30°⇒333 using angle-resolved photoemission. The a2A33A3R30° phase is metallic due to the existence of a half-filled, dispersing surface band. The 333 phase is characterized by the appearance of an additional surface band with 333 periodicity, whose role in the phase transition is discu...
متن کاملEffective mass and Fermi surface complexity factor from ab initio band structure calculations
The effective mass is a convenient descriptor of the electronic band structure used to characterize the density of states and electron transport based on a free electron model. While effective mass is an excellent first-order descriptor in real systems, the exact value can have several definitions, each of which describe a different aspect of electron transport. Here we use Boltzmann transport ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of open source software
سال: 2023
ISSN: ['2475-9066']
DOI: https://doi.org/10.21105/joss.04962