Effective mass and Fermi surface complexity factor from ab initio band structure calculations

Electronic materials: In search of the right mass A simple method for determining a material’s thermoelectric properties is developed by researchers in the United States and Belgium. Jeffrey Snyder from Northwestern University and his co-workers’ model could simplify the search for materials that ef...

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Autores principales:	Zachary M. Gibbs, Francesco Ricci, Guodong Li, Hong Zhu, Kristin Persson, Gerbrand Ceder, Geoffroy Hautier, Anubhav Jain, G. Jeffrey Snyder
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/c537c0edc6024cfa85b0bf20e91ad031
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spelling	oai:doaj.org-article:c537c0edc6024cfa85b0bf20e91ad0312021-12-02T12:30:32ZEffective mass and Fermi surface complexity factor from ab initio band structure calculations10.1038/s41524-017-0013-32057-3960https://doaj.org/article/c537c0edc6024cfa85b0bf20e91ad0312017-02-01T00:00:00Zhttps://doi.org/10.1038/s41524-017-0013-3https://doaj.org/toc/2057-3960Electronic materials: In search of the right mass A simple method for determining a material’s thermoelectric properties is developed by researchers in the United States and Belgium. Jeffrey Snyder from Northwestern University and his co-workers’ model could simplify the search for materials that efficiently generate electricity from waste heat. Even though the environment of an electron in a solid is very complex, the way an electron moves through a solid’s lattice of atoms can be treated as if it is moving in free space. However, because of the influence of its environment an effective mass, not its true mass, is used to model the movement of electrons and that material’s properties. But this effective-mass can be defined in several ways depending on which material property is being modeled. Snyder et al. determine that the ratio of two different effective masses, as computed from different electronic properties, could be a good method to identify novel thermoelectric materials and can be associated with the “complexity” of the electronic structure.Zachary M. GibbsFrancesco RicciGuodong LiHong ZhuKristin PerssonGerbrand CederGeoffroy HautierAnubhav JainG. Jeffrey SnyderNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 3, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Zachary M. Gibbs Francesco Ricci Guodong Li Hong Zhu Kristin Persson Gerbrand Ceder Geoffroy Hautier Anubhav Jain G. Jeffrey Snyder Effective mass and Fermi surface complexity factor from ab initio band structure calculations
description	Electronic materials: In search of the right mass A simple method for determining a material’s thermoelectric properties is developed by researchers in the United States and Belgium. Jeffrey Snyder from Northwestern University and his co-workers’ model could simplify the search for materials that efficiently generate electricity from waste heat. Even though the environment of an electron in a solid is very complex, the way an electron moves through a solid’s lattice of atoms can be treated as if it is moving in free space. However, because of the influence of its environment an effective mass, not its true mass, is used to model the movement of electrons and that material’s properties. But this effective-mass can be defined in several ways depending on which material property is being modeled. Snyder et al. determine that the ratio of two different effective masses, as computed from different electronic properties, could be a good method to identify novel thermoelectric materials and can be associated with the “complexity” of the electronic structure.
format	article
author	Zachary M. Gibbs Francesco Ricci Guodong Li Hong Zhu Kristin Persson Gerbrand Ceder Geoffroy Hautier Anubhav Jain G. Jeffrey Snyder
author_facet	Zachary M. Gibbs Francesco Ricci Guodong Li Hong Zhu Kristin Persson Gerbrand Ceder Geoffroy Hautier Anubhav Jain G. Jeffrey Snyder
author_sort	Zachary M. Gibbs
title	Effective mass and Fermi surface complexity factor from ab initio band structure calculations
title_short	Effective mass and Fermi surface complexity factor from ab initio band structure calculations
title_full	Effective mass and Fermi surface complexity factor from ab initio band structure calculations
title_fullStr	Effective mass and Fermi surface complexity factor from ab initio band structure calculations
title_full_unstemmed	Effective mass and Fermi surface complexity factor from ab initio band structure calculations
title_sort	effective mass and fermi surface complexity factor from ab initio band structure calculations
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/c537c0edc6024cfa85b0bf20e91ad031
work_keys_str_mv	AT zacharymgibbs effectivemassandfermisurfacecomplexityfactorfromabinitiobandstructurecalculations AT francescoricci effectivemassandfermisurfacecomplexityfactorfromabinitiobandstructurecalculations AT guodongli effectivemassandfermisurfacecomplexityfactorfromabinitiobandstructurecalculations AT hongzhu effectivemassandfermisurfacecomplexityfactorfromabinitiobandstructurecalculations AT kristinpersson effectivemassandfermisurfacecomplexityfactorfromabinitiobandstructurecalculations AT gerbrandceder effectivemassandfermisurfacecomplexityfactorfromabinitiobandstructurecalculations AT geoffroyhautier effectivemassandfermisurfacecomplexityfactorfromabinitiobandstructurecalculations AT anubhavjain effectivemassandfermisurfacecomplexityfactorfromabinitiobandstructurecalculations AT gjeffreysnyder effectivemassandfermisurfacecomplexityfactorfromabinitiobandstructurecalculations
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Effective mass and Fermi surface complexity factor from ab initio band structure calculations

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