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Understanding the Pressure Effect on the Elastic, Electronic, Vibrational, and Bonding Properties of the CeScO3 Perovskite

dc.contributor.authorOuahrani, Tarik
dc.contributor.authorMedjdoub, Fatima-Zohra
dc.contributor.authorGueddida, Saber
dc.contributor.authorLobato Fernández, Álvaro 
dc.contributor.authorÁlvarez-Uría Franco, Ruth 
dc.contributor.authorBenkhettou, Nour-Eddine
dc.contributor.authorBadawi, Michael
dc.contributor.authorLiang, Akun
dc.contributor.authorGonzález, Jesús
dc.contributor.authorErrandonea, Daniel
dc.date.accessioned2021-02-10T07:48:27Z
dc.date.available2021-02-10T07:48:27Z
dc.date.issued2020
dc.identifier.citationThe Journal of Physical Chemistry C, 125(1), p. 107–119 (2020); doi:10.1021/acs.jpcc.0c08641
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/10651/57843
dc.description.sponsorshipD.E. acknowledges the financial support given by the Spanish Ministry of Science, Innovation, and Universities (MCIU) under grant nos. PID2019-106383GB-C41 and RED2018-102612-T (MALTA Consolider-Team network) and by Generalitat Valenciana under Grant Prometeo/2018/123 (EFIMAT). R.F. and A. Lobato are grateful to financial support from Spanish MCIU under grant PGC2018-094814-B-C22. We would like to thank TGCC under the allocation 2020-A0080910433 made by GENCI, the PMMS (Pôle Messin de Modélisation et de Simulation), the Tirant supercomputer (Universitat de Valencia), and the MALTA-Consolider facilities for providing us the computational resources. S.G. and M.B. also acknowledge financial support through the COMETE project (Conception in silico de Matériaux pour l’Environnement et l’Energie) co-funded by the European Union under the program “FEDERFSE Lorraine et Massif des Vosges 2014–2020”.spa
dc.format.extentp. 107–119spa
dc.language.isoengspa
dc.relation.ispartofThe Journal of Physical Chemistry C, 125(1)spa
dc.rights© 2020 American Chemical Society
dc.rightsCC Reconocimiento - No Comercial - Sin Obra Derivada 4.0 Internacional
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleUnderstanding the Pressure Effect on the Elastic, Electronic, Vibrational, and Bonding Properties of the CeScO3 Perovskitespa
dc.typejournal articlespa
dc.identifier.doi10.1021/acs.jpcc.0c08641
dc.relation.projectIDMCIU/PID2019-106383GB-C41spa
dc.relation.projectIDMCIU/RED2018-102612-Tspa
dc.relation.projectIDMCIU/PGC2018-094814-B-C22spa
dc.relation.publisherversionhttps://doi.org/10.1021/acs.jpcc.0c08641spa
dc.rights.accessRightsopen access
dc.type.hasVersionAM


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