High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compression

We report high-pressure Raman-scattering measurements on the transition-metal dichalcogenide (TMDC) compound HfS2. The aim of this work is twofold: (i) to investigate the high-pressure behavior of the zone-center optical phonon modes of HfS2 and experimentally determine the linear pressure coefficie...

Descripción completa

Detalles Bibliográficos
Autores: Ibáñez Insa, Jordi, Woźniak, T., Dybala, F., Oliva Vidal, Robert, Hernàndez, Sergi
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2018
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/169660
Acceso en línea:http://hdl.handle.net/10261/169660
Access Level:acceso abierto
Palabra clave:high-pressure Raman-scattering measurements
Transition-metal dichalcogenide (TMDC)
id ES_3d30f0efd93ebfc0097420f695c9633e
oai_identifier_str oai:digital.csic.es:10261/169660
network_acronym_str ES
network_name_str España
repository_id_str
spelling High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compressionIbáñez Insa, JordiWoźniak, T.Dybala, F.Oliva Vidal, RobertHernàndez, Sergihigh-pressure Raman-scattering measurementsTransition-metal dichalcogenide (TMDC)We report high-pressure Raman-scattering measurements on the transition-metal dichalcogenide (TMDC) compound HfS2. The aim of this work is twofold: (i) to investigate the high-pressure behavior of the zone-center optical phonon modes of HfS2 and experimentally determine the linear pressure coefficients and mode Grüneisen parameters of this material; (ii) to test the validity of different density functional theory (DFT) approaches in order to predict the lattice-dynamical properties of HfS2 under pressure. For this purpose, the experimental results are compared with the results of DFT calculations performed with different functionals, with and without Van der Waals (vdW) interaction. We find that DFT calculations within the generalized gradient approximation (GGA) properly describe the high-pressure lattice dynamics of HfS2 when vdW interactions are taken into account. In contrast, we show that DFT within the local density approximation (LDA), which is widely used to predict structural and vibrational properties at ambient conditions in 2D compounds, fails to reproduce the behavior of HfS2 under compression. Similar conclusions are reached in the case of MoS2. This suggests that large errors may be introduced if the compressibility and Grüneisen parameters of bulk TMDCs are calculated with bare DFT-LDA. Therefore, the validity of different approaches to calculate the structural and vibrational properties of bulk and few-layered vdW materials under compression should be carefully assessed. © 2018, The Author(s).Work supported by the Spanish Government through projects MAT2015-71035-R and FIS2017-83295-P, and by the National Science Centre (NCN) Poland POLONEZ 3 no. 2016/23/P/ST3/04278 and grant OPUS 11 no.2016/21/B/ST3/00482. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 665778. T.W. acknowledges support within the Maestro grant from NCN (no. 2014/14/A/ST3/0065). F. D. acknowledges the support within the FUGA grant from the NCN (No. 2014/12/S/ST3/00313). DFT calculations were performed at ICM at the University of Warsaw, and at ICTJA-CSIC.Peer reviewedNature Publishing GroupNational Science Centre (Poland)Ministerio de Economía y Competitividad (España)European CommissionIbáñez Insa, Jordi [0000-0002-8909-6541]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201820182018info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/169660reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/H2020/665778info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2015-71035-Rinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2017-83295-Phttp://dx.doi.org/10.1038/s41598-018-31051-ySíinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1696602026-05-22T06:33:51Z
dc.title.none.fl_str_mv High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compression
title High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compression
spellingShingle High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compression
Ibáñez Insa, Jordi
high-pressure Raman-scattering measurements
Transition-metal dichalcogenide (TMDC)
title_short High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compression
title_full High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compression
title_fullStr High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compression
title_full_unstemmed High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compression
title_sort High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compression
dc.creator.none.fl_str_mv Ibáñez Insa, Jordi
Woźniak, T.
Dybala, F.
Oliva Vidal, Robert
Hernàndez, Sergi
author Ibáñez Insa, Jordi
author_facet Ibáñez Insa, Jordi
Woźniak, T.
Dybala, F.
Oliva Vidal, Robert
Hernàndez, Sergi
author_role author
author2 Woźniak, T.
Dybala, F.
Oliva Vidal, Robert
Hernàndez, Sergi
author2_role author
author
author
author
dc.contributor.none.fl_str_mv National Science Centre (Poland)
Ministerio de Economía y Competitividad (España)
European Commission
Ibáñez Insa, Jordi [0000-0002-8909-6541]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv high-pressure Raman-scattering measurements
Transition-metal dichalcogenide (TMDC)
topic high-pressure Raman-scattering measurements
Transition-metal dichalcogenide (TMDC)
description We report high-pressure Raman-scattering measurements on the transition-metal dichalcogenide (TMDC) compound HfS2. The aim of this work is twofold: (i) to investigate the high-pressure behavior of the zone-center optical phonon modes of HfS2 and experimentally determine the linear pressure coefficients and mode Grüneisen parameters of this material; (ii) to test the validity of different density functional theory (DFT) approaches in order to predict the lattice-dynamical properties of HfS2 under pressure. For this purpose, the experimental results are compared with the results of DFT calculations performed with different functionals, with and without Van der Waals (vdW) interaction. We find that DFT calculations within the generalized gradient approximation (GGA) properly describe the high-pressure lattice dynamics of HfS2 when vdW interactions are taken into account. In contrast, we show that DFT within the local density approximation (LDA), which is widely used to predict structural and vibrational properties at ambient conditions in 2D compounds, fails to reproduce the behavior of HfS2 under compression. Similar conclusions are reached in the case of MoS2. This suggests that large errors may be introduced if the compressibility and Grüneisen parameters of bulk TMDCs are calculated with bare DFT-LDA. Therefore, the validity of different approaches to calculate the structural and vibrational properties of bulk and few-layered vdW materials under compression should be carefully assessed. © 2018, The Author(s).
publishDate 2018
dc.date.none.fl_str_mv 2018
2018
2018
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/169660
url http://hdl.handle.net/10261/169660
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/H2020/665778
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2015-71035-R
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2017-83295-P
http://dx.doi.org/10.1038/s41598-018-31051-y
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Nature Publishing Group
publisher.none.fl_str_mv Nature Publishing Group
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869406424246779904
score 15,811543

Similares en LA Referencia