{"id":"CONICETDig_83b1c3f0bb24ba089dbe68936a81a395","dc:title":"NMR, x-ray and M\u00f6ssbauer results for amorphous Li-Si alloys using density functional tight-binding method","dc:creator":"Leiva, Ezequiel Pedro M.","dc:date":"2026","dc:description":["Atomistic-scale structures of amorphous Li\u2013Si alloys at different compositions. These structures were obtained from computational simulations using our recently developed density-functional tight-binding (DFTB) model. The resulting structures successfully reproduce experimental X-ray pair distribution functions, as well as NMR and M\u00f6ssbauer spectra. Further details on these structures can be found in main publication: F. Fernandez, M. Otero, M. B. Oviedo, D. E. Barraco, S. A. Paz, E. P. M. Leiva. NMR, X-ray and M\u00f6ssbauer results for amorphous Li\u2013Si alloys using the density-functional tight-binding method. Physical Review B 108 (2023) 144201. https:\/\/doi.org\/10.1103\/PhysRevB.108.144201 More information on the new DFTB model for Li-Si can be found in: M. B. Oviedo, F. Fernandez, M. Otero, E. P. M. Leiva, S. A. Paz. Density Functional Tight-Binding Model for Lithium\u2013Silicon Alloys. J. Phys. Chem. A. 127 (2023) 2637. https:\/\/doi.org\/10.1021\/acs.jpca.3c00075 The parameters of this DFTB model are also avaiable here: Oviedo, Mar\u00eda Bel\u00e9n; Fernandez, Francisco; Otero, Manuel; Leiva, Ezequiel Pedro M.; Paz, Sergio Alexis; (2024) Modelo DFTB para aleaciones Litio-Silicio. Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas. (dataset). http:\/\/hdl.handle.net\/11336\/228435"],"dc:format":["application\/zip"],"dc:language":["eng"],"dc:type":"dataset","dc:rights":["info:eu-repo\/semantics\/openAccess","https:\/\/creativecommons.org\/licenses\/by-sa\/2.5\/ar\/"],"dc:relation":["info:eu-repo\/grantAgreement\/UNC SUPERCOMPUTO\/","info:eu-repo\/grantAgreement\/Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas\/","info:eu-repo\/grantAgreement\/Ministerio de Ciencia. Tecnolog\u00eda e Innovaci\u00f3n Productiva. Agencia Nacional de Promoci\u00f3n Cient\u00edfica y Tecnol\u00f3gica\/","info:eu-repo\/grantAgreement\/Universidad Nacional de C\u00f3rdoba\/"],"dc:identifier":"https:\/\/repositoriosdigitales.mincyt.gob.ar\/vufind\/Record\/CONICETDig_83b1c3f0bb24ba089dbe68936a81a395"}