sumo: Command-line tools for plotting and analysis of periodic *ab initio* calculations

By Alex M. Ganose, Adam J. Jackson, David O. Scanlon. Journal of Open Source Software, 2018

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License Authors of papers retain copyright and release the work under a Creative Commons Attribution 4.0 International License (CC-BY). Ab initio electronic structure modelling is capable of providing an insight into the fundamental properties of solid-state materials, at a resolution beyond that of experimental techniques. The optoelectronic properties of a compound are analysed through several key descriptions, including: density-of-states distributions, which provide information on the orbital character of bonding; band structure diagrams, which indicate carrier transport properties; and optical absorption spectra, which are used to assess the wavelengths of light a material will transmit or absorb. An understanding of these fundamental properties is crucial when selecting or optimising materials for particular applications, including photovoltaics (Ganose, Savory, & Scanlon, 2017), transparent conductors (Ganose & Scanlon, 2016), and thermoelectrics (Gorai, Stevanović, & Toberer, 2017).

Subfields: Condensed Matter Physics, Materials Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/133f073b469e5280e96884352782a88ecab74661