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High-pressure Raman scattering in bulk HfS(2): comparison of density functional theory methods in layered MS(2) compounds (M = Hf, Mo) under compression

We report high-pressure Raman-scattering measurements on the transition-metal dichalcogenide (TMDC) compound HfS(2). The aim of this work is twofold: (i) to investigate the high-pressure behavior of the zone-center optical phonon modes of HfS(2) and experimentally determine the linear pressure coeff...

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Autores principales: Ibáñez, J., Woźniak, T., Dybala, F., Oliva, R., Hernández, S., Kudrawiec, R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6109144/
https://www.ncbi.nlm.nih.gov/pubmed/30143712
http://dx.doi.org/10.1038/s41598-018-31051-y
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author Ibáñez, J.
Woźniak, T.
Dybala, F.
Oliva, R.
Hernández, S.
Kudrawiec, R.
author_facet Ibáñez, J.
Woźniak, T.
Dybala, F.
Oliva, R.
Hernández, S.
Kudrawiec, R.
author_sort Ibáñez, J.
collection PubMed
description We report high-pressure Raman-scattering measurements on the transition-metal dichalcogenide (TMDC) compound HfS(2). The aim of this work is twofold: (i) to investigate the high-pressure behavior of the zone-center optical phonon modes of HfS(2) 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 HfS(2) 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 HfS(2) 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 HfS(2) under compression. Similar conclusions are reached in the case of MoS(2). 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.
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spelling pubmed-61091442018-08-31 High-pressure Raman scattering in bulk HfS(2): comparison of density functional theory methods in layered MS(2) compounds (M = Hf, Mo) under compression Ibáñez, J. Woźniak, T. Dybala, F. Oliva, R. Hernández, S. Kudrawiec, R. Sci Rep Article We report high-pressure Raman-scattering measurements on the transition-metal dichalcogenide (TMDC) compound HfS(2). The aim of this work is twofold: (i) to investigate the high-pressure behavior of the zone-center optical phonon modes of HfS(2) 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 HfS(2) 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 HfS(2) 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 HfS(2) under compression. Similar conclusions are reached in the case of MoS(2). 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. Nature Publishing Group UK 2018-08-24 /pmc/articles/PMC6109144/ /pubmed/30143712 http://dx.doi.org/10.1038/s41598-018-31051-y Text en © The Author(s) 2018 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Ibáñez, J.
Woźniak, T.
Dybala, F.
Oliva, R.
Hernández, S.
Kudrawiec, R.
High-pressure Raman scattering in bulk HfS(2): comparison of density functional theory methods in layered MS(2) compounds (M = Hf, Mo) under compression
title High-pressure Raman scattering in bulk HfS(2): comparison of density functional theory methods in layered MS(2) compounds (M = Hf, Mo) under compression
title_full High-pressure Raman scattering in bulk HfS(2): comparison of density functional theory methods in layered MS(2) compounds (M = Hf, Mo) under compression
title_fullStr High-pressure Raman scattering in bulk HfS(2): comparison of density functional theory methods in layered MS(2) compounds (M = Hf, Mo) under compression
title_full_unstemmed High-pressure Raman scattering in bulk HfS(2): comparison of density functional theory methods in layered MS(2) compounds (M = Hf, Mo) under compression
title_short High-pressure Raman scattering in bulk HfS(2): comparison of density functional theory methods in layered MS(2) compounds (M = Hf, Mo) under compression
title_sort high-pressure raman scattering in bulk hfs(2): comparison of density functional theory methods in layered ms(2) compounds (m = hf, mo) under compression
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6109144/
https://www.ncbi.nlm.nih.gov/pubmed/30143712
http://dx.doi.org/10.1038/s41598-018-31051-y
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