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Minerals
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First Principles Calculations of Minerals and Related Materials
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First Principles Calculations of Minerals and Related Materials

A special issue of Minerals (ISSN 2075-163X). This special issue belongs to the section "Crystallography and Physical Chemistry of Minerals & Nanominerals".

Deadline for manuscript submissions: closed (1 September 2021) | Viewed by 30855

Special Issue Editor

Dr. Jordi Ibanez-Insa

E-Mail Website
Guest Editor
Geosciences Barcelona (GEO3BCN-CSIC), Lluis Sole i Sabaris s/n, 08028 Barcelona, Spain
Interests: powder X-ray diffraction (XRD); Raman spectroscopy; high pressure; density functional theory (DFT); optical properties; phonons and lattice dynamics; diamond anvil cell; X-ray fluorescence; cultural heritage materials

Special Issue Information

Dear Colleague,

In the last two decades, first principles calculations based on computational quantum mechanical modelling have become increasingly popular in different research areas, such as solid-state physics, chemistry or materials science. Indeed, researchers worldwide routinely employ this type of computational method as a reliable means of modelling the fundamental properties of materials and, therefore, predicting the outcome of experiments and natural processes. In particular, density functional theory (DFT) calculations are now a standard theoretical tool due to the continuous development of highly efficient, easy-to-use computer codes, some of which are open-source, and their powerful computational capabilities. DFT codes are also essential for structure prediction methods like USPEX or Calypso, which have been able to successfully predict an increasing number of crystal structures, not only at zero temperature, but also at extreme pressure and temperature conditions. Although first principles calculations are being increasingly employed in mineralogy and geochemistry studies, in general they are less frequently encountered in the mineralogical literature in comparison to other research fields. This might be partly due to the fact that some authors are still skeptical of the reliability of theoretical results obtained with computational methods.

The aim of this Special Issue, "First Principles Calculations of Minerals and Related Materials", is to highlight the usefulness of first principles computational techniques to characterize the fundamental (structural, thermodynamical, elastic, optical, vibrational, surface, reactivity) properties of minerals. Both theoretical and joint experimental–theoretical works are welcome for this Issue, with special emphasis on (but not limited to) the study of the fundamental properties of minerals and closely related compounds, both at zero temperature and as a function of pressure and/or temperature. This includes the application of novel methodological approaches (new functionals, etc.), crystal structure prediction methods (USPEX, Calypso), the calculation of high-temperature and high-pressure phase diagrams of minerals, or the reliability of DFT calculations to include long-range interactions. Works dealing with the usefulness of alternative methods (molecular dynamics, Monte Carlo simulations, or multi-reference methods) are also welcome.

We hope that this Special Issue will encourage mineralogists and geochemists to employ first principles calculations in their future investigations, as quantum-mechanical computational methods, and in particular DFT, still have much to offer to these research areas.

Dr. Jordi Ibanez-Insa
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Minerals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • first principles calculations
  • ab initio calculations
  • density functional theory (DFT)
  • crystal structure
  • spectroscopy
  • high-pressure/high temperature
  • phase diagrams
  • bulk materials

Published Papers (11 papers)

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Editorial

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3 pages, 225 KiB  
Editorial
First-Principles Calculations of Minerals and Related Materials
by Jordi Ibáñez-Insa
Minerals 2022, 12(9), 1171; https://0-doi-org.brum.beds.ac.uk/10.3390/min12091171 - 16 Sep 2022
Viewed by 1040
Abstract
As stated in their announcements and accompanying information, Special Issues published in scientific journals are usually aimed at compiling recent progress on highly specialized topics [...] Full article
(This article belongs to the Special Issue First Principles Calculations of Minerals and Related Materials)

Research

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10 pages, 1144 KiB  
Article
Crystal Structure Prediction and Lattice Dynamical Calculations for the Rare Platinum-Group Mineral Zaccariniite (RhNiAs)
by Jordi Ibáñez-Insa
Minerals 2022, 12(1), 98; https://0-doi-org.brum.beds.ac.uk/10.3390/min12010098 - 15 Jan 2022
Cited by 1 | Viewed by 1464
Abstract
The crystal structures of newly found minerals are routinely determined using single-crystal techniques. However, many rare minerals usually form micrometer-sized aggregates that are difficult to study with conventional structural methods. This is the case for numerous platinum-group minerals (PGMs) such as, for instance, [...] Read more.
The crystal structures of newly found minerals are routinely determined using single-crystal techniques. However, many rare minerals usually form micrometer-sized aggregates that are difficult to study with conventional structural methods. This is the case for numerous platinum-group minerals (PGMs) such as, for instance, zaccariniite (RhNiAs), the crystal structure of which was first obtained by studying synthetic samples. The aim of the present work is to explore the usefulness of USPEX, a powerful crystal structure prediction method, as an alternative means of determining the crystal structure of minerals such as zaccariniite, with a relatively simple crystal structure and chemical formula. We show that fixed composition USPEX searches with a variable number of formula units, using the ideal formula of the mineral as the only starting point, successfully predict the tetragonal structure of a mineral. Density functional theory (DFT) calculations can then be performed in order to more tightly relax the structure of the mineral and calculate different fundamental properties, such as the frequency of zone-center Raman-active phonons, or even their pressure behavior. These theoretical data can be subsequently compared to experimental results, which, in the case of newly found minerals, would allow one to confirm the correctness of the crystal structure predicted by the USPEX code. Full article
(This article belongs to the Special Issue First Principles Calculations of Minerals and Related Materials)
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11 pages, 2287 KiB  
Article
Theoretical Investigation on Rare Earth Elements of Y, Nd and La Atoms’ Adsorption on the Kaolinite (001) and (001¯) Surfaces
by Jian Zhao, Zheng Wang, Wei Gao, Yi-Fei Wang and Bo-Wen Huang
Minerals 2021, 11(8), 856; https://0-doi-org.brum.beds.ac.uk/10.3390/min11080856 - 09 Aug 2021
Cited by 7 | Viewed by 2161
Abstract
With the growing demand of rare earth elements, the recovery of rare earth elements is a major issue for researchers in related fields. Adsorption technology is one of the most effective and popular recovery methods. Therefore, the adsorption mechanism of Yttrium (Y), Neodymium [...] Read more.
With the growing demand of rare earth elements, the recovery of rare earth elements is a major issue for researchers in related fields. Adsorption technology is one of the most effective and popular recovery methods. Therefore, the adsorption mechanism of Yttrium (Y), Neodymium (Nd), and Lanthanum (La) atoms on the kaolinite (001) and (001¯) surfaces was examined by density functional theory (DFT). The most stable adsorption sites on the kaolinite (001) surface for Y atoms was the bridge site, and the hollow site was the most favorable adsorption site for Nd and La atoms with high adsorption energy. However, the adsorption energies of kaolinite (001¯) surface sites for Y, Nd, and La atoms were much lower than the (001) surface sites, indicating that the adsorption capability of the hydroxylated (001) surface is stronger. The effects of coverage on adsorption position, energy, and structures were entirely investigated on top, bridge, and hollow sites of the kaolinite (001) surface from 0.11 to 1.0 monolayers (ML). The adsorption energy of Y, Nd, and La atoms on three kinds of sites increased with increasing of the coverage implied the stronger capability of surface adsorption. The recovery capability of kaolinite for the rare earth atoms was in the order of La > Nd > Y. The changes in the atomic structure, charge density, and electron density of states for Y, Nd, and La/kaolinite (001) before and after adsorption were also analyzed in depth. Full article
(This article belongs to the Special Issue First Principles Calculations of Minerals and Related Materials)
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18 pages, 5845 KiB  
Article
Carbonation Reaction Mechanisms of Portlandite Predicted from Enhanced Ab Initio Molecular Dynamics Simulations
by Sylvia M. Mutisya and Andrey G. Kalinichev
Minerals 2021, 11(5), 509; https://0-doi-org.brum.beds.ac.uk/10.3390/min11050509 - 11 May 2021
Cited by 12 | Viewed by 4132
Abstract
Geological carbon capture and sequestration (CCS) is a promising technology for curbing the global warming crisis by reduction of the overall carbon footprint. Degradation of cement wellbore casings due to carbonation reactions in the underground CO2 storage environment is one of the [...] Read more.
Geological carbon capture and sequestration (CCS) is a promising technology for curbing the global warming crisis by reduction of the overall carbon footprint. Degradation of cement wellbore casings due to carbonation reactions in the underground CO2 storage environment is one of the central issues in assessing the long-term success of the CCS operations. However, the complexity of hydrated cement coupled with extreme subsurface environmental conditions makes it difficult to understand the carbonation reaction mechanisms leading to the loss of well integrity. In this work, we use biased ab initio molecular dynamics (AIMD) simulations to explore the reactivity of supercritical CO2 with the basal and edge surfaces of a model hydrated cement phase—portlandite—in dry scCO2 and water-rich conditions. Our simulations show that in dry scCO2 conditions, the undercoordinated edge surfaces of portlandite experience a fast barrierless reaction with CO2, while the fully hydroxylated basal surfaces suppress the formation of carbonate ions, resulting in a higher reactivity barrier. We deduce that the rate-limiting step in scCO2 conditions is the formation of the surface carbonate barrier which controls the diffusion of CO2 through the layer. The presence of water hinders direct interaction of CO2 with portlandite as H2O molecules form well-structured surface layers. In the water-rich environment, CO2 undergoes a concerted reaction with H2O and surface hydroxyl groups to form bicarbonate complexes. We relate the variation of the free-energy barriers in the formation of the bicarbonate complexes to the structure of the water layer at the interface which is, in turn, dictated by the surface chemistry and the degree of nanoconfinement. Full article
(This article belongs to the Special Issue First Principles Calculations of Minerals and Related Materials)
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12 pages, 1434 KiB  
Article
Structural and High-Pressure Properties of Rheniite (ReS2) and (Re,Mo)S2
by Jordi Ibáñez-Insa, Tomasz Woźniak, Robert Oliva, Catalin Popescu, Sergi Hernández and Julian López-Vidrier
Minerals 2021, 11(2), 207; https://0-doi-org.brum.beds.ac.uk/10.3390/min11020207 - 16 Feb 2021
Cited by 9 | Viewed by 2706
Abstract
Rhenium disulfide (ReS2), known in nature as the mineral rheniite, is a very interesting compound owing to its remarkable fundamental properties and great potential to develop novel device applications. Here we perform density functional theory (DFT) calculations to investigate the structural [...] Read more.
Rhenium disulfide (ReS2), known in nature as the mineral rheniite, is a very interesting compound owing to its remarkable fundamental properties and great potential to develop novel device applications. Here we perform density functional theory (DFT) calculations to investigate the structural properties and compression behavior of this compound and also of the (Re,Mo)S2 solid solution as a function of Re/Mo content. Our theoretical analysis is complemented with high-pressure X-ray diffraction (XRD) measurements, which have allowed us to reevaluate the phase transition pressure and equation of state of 1T-ReS2. We have observed the 1T-to-1T’ phase transition at pressures as low as ~2 GPa, and we have obtained an experimental bulk modulus, B0, equal to 46(2) GPa. This value is in good agreement with PBE+D3 calculations, thus confirming the ability of this functional to model the compression behavior of layered transition metal dichalcogenides, provided that van der Waals corrections are taken into account. Our experimental data and analysis confirm the important role played by van der Waals effects in the high-pressure properties of 1T-ReS2. Full article
(This article belongs to the Special Issue First Principles Calculations of Minerals and Related Materials)
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16 pages, 7911 KiB  
Article
First-Principles Density Functional Theory Characterisation of the Adsorption Complexes of H3AsO3 on Cobalt Ferrite (Fe2CoO4) Surfaces
by Eloise C. Lewis and Nelson Y. Dzade
Minerals 2021, 11(2), 195; https://0-doi-org.brum.beds.ac.uk/10.3390/min11020195 - 12 Feb 2021
Cited by 5 | Viewed by 2489
Abstract
The mobility of arsenic in aqueous systems can be controlled by its adsorption onto the surfaces of iron oxide minerals such as cobalt ferrite (Fe2CoO4). In this work, the adsorption energies, geometries, and vibrational properties of the most common [...] Read more.
The mobility of arsenic in aqueous systems can be controlled by its adsorption onto the surfaces of iron oxide minerals such as cobalt ferrite (Fe2CoO4). In this work, the adsorption energies, geometries, and vibrational properties of the most common form of As(III), arsenous acid (H3AsO3), onto the low-index (001), (110), and (111) surfaces of Fe2CoO4 have been investigated under dry and aqueous conditions using periodic density functional theory (DFT) calculations. The dry and hydroxylated surfaces of Fe2CoO4 steadily followed an order of increasing surface energy, and thus decreasing stability, of (001) < (111) < (110). Consequently, the favourability of H3AsO3 adsorption increased in the same order, favouring the least stable (110) surface. However, by analysis of the equilibrium crystal morphologies, this surface is unlikely to occur naturally. The surfaces were demonstrated to be further stabilised by the introduction of H2O/OH species, which coordinate the surface cations, providing a closer match to the bulk coordination of the surface species. The adsorption complexes of H3AsO3 on the hydroxylated Fe2CoO4 surfaces with the inclusion of explicit solvation molecules are found to be generally more stable than on the dry surfaces, demonstrating the importance of hydrogen-bonded interactions. Inner-sphere complexes involving bonds between the surface cations and molecular O atoms were strongly favoured over outer-sphere complexes. On the dry surfaces, deprotonated bidentate binuclear configurations were most thermodynamically favoured, whereas monodentate mononuclear configurations were typically more prevalent on the hydroxylated surfaces. Vibrational frequencies were analysed to ascertain the stabilities of the different adsorption complexes and to assign the As-O and O-H stretching modes of the adsorbed arsenic species. Our results highlight the importance of cobalt as a potential adsorbent for arsenic contaminated water treatment. Full article
(This article belongs to the Special Issue First Principles Calculations of Minerals and Related Materials)
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17 pages, 10201 KiB  
Article
The Effect of Carbon Defects in the Coal–Pyrite Vacancy on the Electronic Structure and Optical Properties: A DFT + U Study
by Wei Cheng, Chen Cheng and Baolin Ke
Minerals 2020, 10(9), 815; https://0-doi-org.brum.beds.ac.uk/10.3390/min10090815 - 15 Sep 2020
Cited by 4 | Viewed by 2641
Abstract
Pyrite is a mineral often associated with coal in coal seams and is a major source of sulfur in coal. Coal–pyrite is widely distributed, easily available, low-cost, and non-toxic, and has high light absorption coefficient. So, it shows potential for various applications. In [...] Read more.
Pyrite is a mineral often associated with coal in coal seams and is a major source of sulfur in coal. Coal–pyrite is widely distributed, easily available, low-cost, and non-toxic, and has high light absorption coefficient. So, it shows potential for various applications. In this paper, the density-functional theory (DFT + U) is used to construct coal–pyrite with carbon doped in the sulfur and iron vacancies of pyrite. The effects of different carbon defects, different carbon doping concentrations, and different doping distributions in the same concentration on the electronic structure and optical properties of coal–pyrite were studied. The results show that the absorption coefficient and reflectivity of coal–pyrite, when its carbon atom substitutes the iron and sulfur atoms in the sulfur and iron vacancies, are significantly higher than those of the perfect pyrite, indicating that coal–pyrite has potential for application in the field of photovoltaic materials. When carbon is doped in the sulfur vacancy, this impurity state reduces the width of the forbidden band; with the increase in the doping concentration, the width of the forbidden band decreases and the visible-light absorption coefficient increases. The distribution of carbon impurities impacts the band gap but has almost no effect on the light absorption coefficient, complex dielectric function, and reflectivity, indicating that the application of coal–pyrite to photovoltaic materials should mainly consider the carbon doping concentration instead of the distribution of carbon impurities. The research results provide a theoretical reference for the application of coal–pyrite in the field of photoelectric materials. Full article
(This article belongs to the Special Issue First Principles Calculations of Minerals and Related Materials)
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14 pages, 3574 KiB  
Article
Atomic Structure, Electronic and Mechanical Properties of Pyrophyllite under Pressure: A First-Principles Study
by Xinzhan Qin, Jian Zhao, Jiamin Wang and Manchao He
Minerals 2020, 10(9), 778; https://0-doi-org.brum.beds.ac.uk/10.3390/min10090778 - 01 Sep 2020
Cited by 10 | Viewed by 3732
Abstract
Pyrophyllite is extensively used in the high-pressure synthesis industry as a pressure-transmitting medium because of its outstanding pressure transmission, machinability, and insulation. Therefore, the atomic structure, electronic, and mechanical behavior of pyrophyllite [Al4Si8O20(OH)4] under high [...] Read more.
Pyrophyllite is extensively used in the high-pressure synthesis industry as a pressure-transmitting medium because of its outstanding pressure transmission, machinability, and insulation. Therefore, the atomic structure, electronic, and mechanical behavior of pyrophyllite [Al4Si8O20(OH)4] under high pressure should be discussed deeply and systematically. In the present paper, the lattice parameters, bond length, the electronic density of states, band structure, elastic constants, and mechanical parameters of pyrophyllite are investigated using density functional theory (DFT) from a microscopic perspective. The pressure dependence of atomic structure, electronic, and mechanical properties of pyrophyllite is analyzed for a wide range of pressure (from 0 GPa to 13.87 GPa). Under high pressure, the major bond lengths and layer thicknesses decrease slightly, and mechanical properties are improved with increasing pressure. The calculated electronic and band structures show only a slight change with increasing pressure, implying that the effect of pressure on the electronic property of pyrophyllite is weak, and pyrophyllite still has good stability under high pressure. The theoretical calculations presented here clarify the electronic and mechanical properties of natural pyrophyllite that are difficult to obtain experimentally because of their small particle size. Full article
(This article belongs to the Special Issue First Principles Calculations of Minerals and Related Materials)
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14 pages, 2931 KiB  
Article
Role of Mg Impurity in the Water Adsorption over Low-Index Surfaces of Calcium Silicates: A DFT-D Study
by Chongchong Qi, Qiusong Chen and Andy Fourie
Minerals 2020, 10(8), 665; https://0-doi-org.brum.beds.ac.uk/10.3390/min10080665 - 26 Jul 2020
Cited by 8 | Viewed by 2935
Abstract
Calcium silicates are the most predominant phases in ordinary Portland cement, inside which magnesium is one of the momentous impurities. In this work, using the first-principles density functional theory (DFT), the impurity formation energy (Efor) of Mg substituting Ca was [...] Read more.
Calcium silicates are the most predominant phases in ordinary Portland cement, inside which magnesium is one of the momentous impurities. In this work, using the first-principles density functional theory (DFT), the impurity formation energy (Efor) of Mg substituting Ca was calculated. The adsorption energy (Ead) and configuration of the single water molecule over Mg-doped β-dicalcium silicate (β-C2S) and M3-tricalcium silicate (M3-C3S) surfaces were investigated. The obtained Mg-doped results were compared with the pristine results to reveal the impact of Mg doping. The results show that the Efor was positive for all but one of the calcium silicates surfaces (ranged from −0.02 eV to 1.58 eV), indicating the Mg substituting for Ca was not energetically favorable. The Ead of a water molecule on Mg-doped β-C2S surfaces ranged from –0.598 eV to −1.249 eV with the molecular adsorption being the energetically favorable form. In contrast, the Ead on M3-C3S surfaces ranged from −0.699 eV to −4.008 eV and the more energetically favorable adsorption on M3-C3S surfaces was dissociative adsorption. The influence of Mg doping was important since it affected the reactivity of surface Ca/Mg sites, the Ead of the single water adsorption, as well as the adsorption configuration compared with the water adsorption on pristine surfaces. Full article
(This article belongs to the Special Issue First Principles Calculations of Minerals and Related Materials)
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Review

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25 pages, 6235 KiB  
Review
Computational Surface Modelling of Ices and Minerals of Interstellar Interest—Insights and Perspectives
by Albert Rimola, Stefano Ferrero, Aurèle Germain, Marta Corno and Piero Ugliengo
Minerals 2021, 11(1), 26; https://0-doi-org.brum.beds.ac.uk/10.3390/min11010026 - 28 Dec 2020
Cited by 14 | Viewed by 4627
Abstract
The universe is molecularly rich, comprising from the simplest molecule (H2) to complex organic molecules (e.g., CH3CHO and NH2CHO), some of which of biological relevance (e.g., amino acids). This chemical richness is intimately linked to the different [...] Read more.
The universe is molecularly rich, comprising from the simplest molecule (H2) to complex organic molecules (e.g., CH3CHO and NH2CHO), some of which of biological relevance (e.g., amino acids). This chemical richness is intimately linked to the different physical phases forming Solar-like planetary systems, in which at each phase, molecules of increasing complexity form. Interestingly, synthesis of some of these compounds only takes place in the presence of interstellar (IS) grains, i.e., solid-state sub-micron sized particles consisting of naked dust of silicates or carbonaceous materials that can be covered by water-dominated ice mantles. Surfaces of IS grains exhibit particular characteristics that allow the occurrence of pivotal chemical reactions, such as the presence of binding/catalytic sites and the capability to dissipate energy excesses through the grain phonons. The present know-how on the physicochemical features of IS grains has been obtained by the fruitful synergy of astronomical observational with astrochemical modelling and laboratory experiments. However, current limitations of these disciplines prevent us from having a full understanding of the IS grain surface chemistry as they cannot provide fundamental atomic-scale of grain surface elementary steps (i.e., adsorption, diffusion, reaction and desorption). This essential information can be obtained by means of simulations based on computational chemistry methods. One capability of these simulations deals with the construction of atom-based structural models mimicking the surfaces of IS grains, the very first step to investigate on the grain surface chemistry. This perspective aims to present the current state-of-the-art methods, techniques and strategies available in computational chemistry to model (i.e., construct and simulate) surfaces present in IS grains. Although we focus on water ice mantles and olivinic silicates as IS test case materials to exemplify the modelling procedures, a final discussion on the applicability of these approaches to simulate surfaces of other cosmic grain materials (e.g., cometary and meteoritic) is given. Full article
(This article belongs to the Special Issue First Principles Calculations of Minerals and Related Materials)
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Other

16 pages, 2700 KiB  
Essay
Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations
by Francisco Javier Manjón, Juan Ángel Sans, Placida Rodríguez-Hernández and Alfonso Muñoz
Minerals 2021, 11(11), 1283; https://0-doi-org.brum.beds.ac.uk/10.3390/min11111283 - 18 Nov 2021
Cited by 6 | Viewed by 1565
Abstract
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue First Principles Calculations of Minerals and Related Materials)
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