Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations

Lattice dynamics studies are important for the proper characterization of materials, since these studies provide information on the structure and chemistry of materials via their vibrational properties. These studies are complementary to structural characterization, usually by means of electron, neu...

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Autores principales:	Francisco Javier Manjón, Juan Ángel Sans, Placida Rodríguez-Hernández, Alfonso Muñoz
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	lattice dynamics Raman scattering IR absorption ab initio calculations high pressure Mineralogy QE351-399.2
Acceso en línea:	https://doaj.org/article/cd5362aab72a445d88c3a64b9c330add
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spelling	oai:doaj.org-article:cd5362aab72a445d88c3a64b9c330add2021-11-25T18:26:50ZCombined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations10.3390/min111112832075-163Xhttps://doaj.org/article/cd5362aab72a445d88c3a64b9c330add2021-11-01T00:00:00Zhttps://www.mdpi.com/2075-163X/11/11/1283https://doaj.org/toc/2075-163XLattice dynamics studies are important for the proper characterization of materials, since these studies provide information on the structure and chemistry of materials via their vibrational properties. These studies are complementary to structural characterization, usually by means of electron, neutron, or X-ray diffraction measurements. In particular, Raman scattering and infrared absorption measurements are very powerful, and are the most common and easy techniques to obtain information on the vibrational modes at the Brillouin zone center. Unfortunately, many materials, like most minerals, cannot be obtained in a single crystal form, and one cannot play with the different scattering geometries in order to make a complete characterization of the Raman scattering tensor of the material. For this reason, the vibrational properties of many materials, some of them known for millennia, are poorly known even under room conditions. In this paper, we show that, although it seems contradictory, the combination of experimental and theoretical studies, like Raman scattering experiments conducted at high pressure and ab initio calculations, is of great help to obtain information on the vibrational properties of materials at different pressures, including at room pressure. The present paper does not include new experimental or computational results. Its focus is on stressing the importance of combined experimental and computational approaches to understand materials properties. For this purpose, we show examples of materials already studied in different fields, including some hot topic areas such as phase change materials, thermoelectric materials, topological insulators, and new subjects as metavalent bonding.Francisco Javier ManjónJuan Ángel SansPlacida Rodríguez-HernándezAlfonso MuñozMDPI AGarticlelattice dynamicsRaman scatteringIR absorptionab initio calculationshigh pressureMineralogyQE351-399.2ENMinerals, Vol 11, Iss 1283, p 1283 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	lattice dynamics Raman scattering IR absorption ab initio calculations high pressure Mineralogy QE351-399.2
spellingShingle	lattice dynamics Raman scattering IR absorption ab initio calculations high pressure Mineralogy QE351-399.2 Francisco Javier Manjón Juan Ángel Sans Placida Rodríguez-Hernández Alfonso Muñoz Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations
description	Lattice dynamics studies are important for the proper characterization of materials, since these studies provide information on the structure and chemistry of materials via their vibrational properties. These studies are complementary to structural characterization, usually by means of electron, neutron, or X-ray diffraction measurements. In particular, Raman scattering and infrared absorption measurements are very powerful, and are the most common and easy techniques to obtain information on the vibrational modes at the Brillouin zone center. Unfortunately, many materials, like most minerals, cannot be obtained in a single crystal form, and one cannot play with the different scattering geometries in order to make a complete characterization of the Raman scattering tensor of the material. For this reason, the vibrational properties of many materials, some of them known for millennia, are poorly known even under room conditions. In this paper, we show that, although it seems contradictory, the combination of experimental and theoretical studies, like Raman scattering experiments conducted at high pressure and ab initio calculations, is of great help to obtain information on the vibrational properties of materials at different pressures, including at room pressure. The present paper does not include new experimental or computational results. Its focus is on stressing the importance of combined experimental and computational approaches to understand materials properties. For this purpose, we show examples of materials already studied in different fields, including some hot topic areas such as phase change materials, thermoelectric materials, topological insulators, and new subjects as metavalent bonding.
format	article
author	Francisco Javier Manjón Juan Ángel Sans Placida Rodríguez-Hernández Alfonso Muñoz
author_facet	Francisco Javier Manjón Juan Ángel Sans Placida Rodríguez-Hernández Alfonso Muñoz
author_sort	Francisco Javier Manjón
title	Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations
title_short	Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations
title_full	Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations
title_fullStr	Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations
title_full_unstemmed	Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations
title_sort	combined experimental and theoretical studies: lattice-dynamical studies at high pressures with the help of ab initio calculations
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/cd5362aab72a445d88c3a64b9c330add
work_keys_str_mv	AT franciscojaviermanjon combinedexperimentalandtheoreticalstudieslatticedynamicalstudiesathighpressureswiththehelpofabinitiocalculations AT juanangelsans combinedexperimentalandtheoreticalstudieslatticedynamicalstudiesathighpressureswiththehelpofabinitiocalculations AT placidarodriguezhernandez combinedexperimentalandtheoreticalstudieslatticedynamicalstudiesathighpressureswiththehelpofabinitiocalculations AT alfonsomunoz combinedexperimentalandtheoreticalstudieslatticedynamicalstudiesathighpressureswiththehelpofabinitiocalculations
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Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations

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