Hosting Of La3+ Guest Ions In Type-i Ge Clathrates: A First-principles Characterization For Thermoelectric Applications

dc.creatorGonzalez-Romero
dc.creatorRobert L.; Miranda
dc.creatorCaetano R.; Avila
dc.creatorMarcos A.; Antonelli
dc.creatorAlex
dc.date2016
dc.dateset
dc.date2017-11-13T13:14:13Z
dc.date2017-11-13T13:14:13Z
dc.date.accessioned2018-03-29T05:52:04Z
dc.date.available2018-03-29T05:52:04Z
dc.identifierComputational Materials Science. Elsevier Science Bv, v. 122, p. 46 - 56, 2016.
dc.identifier0927-0256
dc.identifier1879-0801
dc.identifierWOS:000378516900006
dc.identifier10.1016/j.commatsci.2016.05.013
dc.identifierhttp://www-sciencedirect-com.ez88.periodicos.capes.gov.br/science/article/pii/S0927025616302270?via%3Dihub
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/327144
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1364169
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionThe conversion of heat to electricity by thermoelectric devices may play a key role in the future for energy harvesting. In order to meet that purpose, a variety of more efficient thermoelectric materials are needed. Intense research has been conducted over the past decade on type-I thermoelectric clathrates, and further developments may arise with successful introduction of trivalent rare-earth elements into the cages of this class of materials. This paper is dedicated to study the hypothetical charge-balanced compound La2Ga6Ge40, using first-principles calculations, in order to evaluate the direct effects of introducing La3+ into Ge-46 without occupying all the other cages with other chemical species. Here we present first-principles calculations on the structural, electronic, vibrational and thermoelectric properties of type-I Ge clathrates hosting La3+ guest ions. Our results indicate that the structures with the lowest formation energies are those in which the La3+ guests are inside the Ge-46 dodecahedral cages (2a Wyckoff positions), with Ga substitution for Zintl charge balance. Furthermore, our calculations show that several features of the system, such as, the equilibrium position of the La3+ guests inside the cages, the electronic structure near the band edges, the vibrational properties and anharmonic effects are significantly affected by the way the Ga atoms are distributed in the lattice. The influence of these features on the thermoelectric properties of these systems is discussed. (C) 2016 Elsevier B.V. All rights reserved.
dc.description122
dc.description46
dc.description56
dc.descriptionBrazilian agency CNPq
dc.descriptionBrazilian agency CAPES
dc.descriptionCenter for Computational Engineering and Science-Fapesp/Cepid [2013/08293-7]
dc.descriptionFAPESP [2013/14065-7, 2010/16970-0, 2011/19924-2, 2012/17562-9]
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.languageEnglish
dc.publisherElsevier Science BV
dc.publisherAmsterdam
dc.relationComputational Materials Science
dc.rightsfechado
dc.sourceWOS
dc.subjectFirst-principles Calculations
dc.subjectClathrates
dc.subjectPhonons
dc.subjectThermal Conductivity
dc.subjectThermoelectricity
dc.titleHosting Of La3+ Guest Ions In Type-i Ge Clathrates: A First-principles Characterization For Thermoelectric Applications
dc.typeArtículos de revistas


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