Effects of strong electron correlations and van der Waals interactions in the physical properties of bulk and 2D FeCl2

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dc.article.number112965
dc.catalogadorcarga
dc.contributor.authorLopez-Moreno, S.
dc.contributor.authorTellez-Mora, A.
dc.contributor.authorMejia Lopez, Jose Felix
dc.contributor.authorHernandez-Vazquez, E.E.
dc.contributor.authorRomero, A.H.
dc.contributor.authorMoran-Lopez, J.L.
dc.date.accessioned2025-08-30T11:01:53Z
dc.date.available2025-08-30T11:01:53Z
dc.date.issued2026
dc.description.abstract© 2025 The AuthorsWe conducted a first-principles study of FeCl2, focusing on the significance of strong electron correlations using the GGA+U approximation and van der Waals (vdW) interactions to enhance the description of its physicochemical properties. Our results provide an excellent characterization of both the bulk CdCl2-type structure and the 2D phase 1T crystal structure. We found that both phases were elastically and dynamically stable, showing good agreement with the experimental data from IR, Raman, inelastic neutron scattering, and magnetic measurements. The impact of the FeCl2 dimensionality is discussed in detail. Additionally, we investigated the less-explored distorted 1T phase (1T’), where structural distortions introduce anisotropies that notably affect its properties. Moreover, our analysis of the magnon spectrum aligns with the recently characterized magnetic properties of the FM 1T phase. Simultaneously, magnetic anisotropy calculations revealed that the 1T’ configuration exhibits greater stability in the presence of an external magnetic field.
dc.description.funderLANCAD
dc.description.funderCONACYT of Mexico
dc.description.funderCONACYT
dc.description.funderAgencia Nacional de Investigación y Desarrollo
dc.description.funderU.S. Department of Energy
dc.description.funderOffice of Science
dc.description.funderNSF
dc.description.funderNSF
dc.description.funderCONICYT FONDECYT
dc.description.funderCONICYT FONDECYT
dc.description.funderIPICYT
dc.description.funderIPICYT
dc.description.funderPittsburgh Supercomputer Center
dc.description.funderBasic Energy Sciences
dc.description.funderBasic Energy Sciences
dc.fechaingreso.objetodigital2025-09-07
dc.format.extent12 páginas
dc.fuente.origenScopus
dc.identifier.doi10.1016/j.jpcs.2025.112965
dc.identifier.eissn0718-8382
dc.identifier.issn18792553 00223697
dc.identifier.scopusidSCOPUS_ID:105010195180
dc.identifier.urihttps://doi.org/10.1016/j.jpcs.2025.112965
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/105493
dc.identifier.wosidWOS:001519967200004
dc.information.autorucInstituto de Física; Mejia Lopez Jose Felix; 0000-0003-0301-3408; 41
dc.issue.numero1
dc.language.isoen
dc.nota.accesoContenido completo
dc.pagina.final12
dc.pagina.inicio1
dc.publisherCambridge University Press
dc.relation.ispartof21st Annual Conference of the International-Society-for-Environmental-Epidemiology, AUG 25-29, 2009, Dublin, IRELAND
dc.revistaJournal of Physics and Chemistry of Solids
dc.rightsacceso abierto
dc.subjectElectronic structure
dc.subjectFirst-principles calculations
dc.subjectMagnons
dc.subjectMechanical stability
dc.subjectSpintronics
dc.subjectTMDH compounds
dc.subject.ddc610
dc.subject.deweyMedicina y saludes_ES
dc.subject.ods03 Good health and well-being
dc.subject.odspa03 Salud y bienestar
dc.titleEffects of strong electron correlations and van der Waals interactions in the physical properties of bulk and 2D FeCl2
dc.typeartículo
dc.volumen208
sipa.codpersvinculados41
sipa.indexScopus
sipa.trazabilidadWOS-SCOPUS;2025-08-30
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