py-sc-fermi: Self-consistent Fermi Energies and Defect Concentrations from Electronic Structure Calculations

Alex Squires; David Scanlon; Benjamin Morgan

doi:10.21105/joss.04962

py-sc-fermi: Self-consistent Fermi Energies and Defect Concentrations from Electronic Structure Calculations

Alex Squires, David Scanlon, Benjamin Morgan

Research output: Contribution to journal › Article › peer-review

Abstract

py-sc-fermi is a Python package for calculating point-defect concentrations in crystalline materials, under the constraint of net–charge-neutrality and the assumption of thermodynamic (quasi-)equilibrium. The required inputs are the formation energies of all point defects of interest and the electronic density of states. These can be obtained from electronic structure calculations, e.g., density functional theory.

Original language	English
Article number	4962
Journal	The Journal of Open Source Software
Volume	8
Issue number	82
DOIs	https://doi.org/10.21105/joss.04962
Publication status	Published - 3 Feb 2023

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10.21105/joss.04962Licence: CC BY

1 Finished
1 Active

Next Generation Li-ion Cathode Materials (CAT-MAT)
Islam, S. & Morgan, B.
Engineering and Physical Sciences Research Council
1/10/19 → 30/09/23
Project: Research council
Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes
Morgan, B.
The Royal Society
1/10/19 → 30/09/22
Project: Research council

Cite this

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title = "py-sc-fermi: Self-consistent Fermi Energies and Defect Concentrations from Electronic Structure Calculations",

abstract = "py-sc-fermi is a Python package for calculating point-defect concentrations in crystalline materials, under the constraint of net–charge-neutrality and the assumption of thermodynamic (quasi-)equilibrium. The required inputs are the formation energies of all point defects of interest and the electronic density of states. These can be obtained from electronic structure calculations, e.g., density functional theory.",

author = "Alex Squires and David Scanlon and Benjamin Morgan",

note = "This work was supported by the Faraday Institution grant number FIRG017. D.O.S. acknowledges support from the European Research Council, ERC (Grant 758345). B.J.M. acknowledges support from the Royal Society (UF13032 and URF\R\191006). ",

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AU - Squires, Alex

AU - Scanlon, David

AU - Morgan, Benjamin

N1 - This work was supported by the Faraday Institution grant number FIRG017. D.O.S. acknowledges support from the European Research Council, ERC (Grant 758345). B.J.M. acknowledges support from the Royal Society (UF13032 and URF\R\191006).

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Y1 - 2023/2/3

N2 - py-sc-fermi is a Python package for calculating point-defect concentrations in crystalline materials, under the constraint of net–charge-neutrality and the assumption of thermodynamic (quasi-)equilibrium. The required inputs are the formation energies of all point defects of interest and the electronic density of states. These can be obtained from electronic structure calculations, e.g., density functional theory.

AB - py-sc-fermi is a Python package for calculating point-defect concentrations in crystalline materials, under the constraint of net–charge-neutrality and the assumption of thermodynamic (quasi-)equilibrium. The required inputs are the formation energies of all point defects of interest and the electronic density of states. These can be obtained from electronic structure calculations, e.g., density functional theory.

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M3 - Article

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JO - The Journal of Open Source Software

JF - The Journal of Open Source Software

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M1 - 4962

ER -

py-sc-fermi: Self-consistent Fermi Energies and Defect Concentrations from Electronic Structure Calculations

Abstract

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Projects

Next Generation Li-ion Cathode Materials (CAT-MAT)

Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes

Cite this