Special Issue "DFT Studies on the Vibrational Properties of Solids"

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".

Deadline for manuscript submissions: 30 June 2021.

Special Issue Editor

Dr. Aleksandr Oreshonkov
E-Mail Website
Guest Editor
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Interests: Density Functional Theory; Raman and Infrared spectroscopy; Studying of phase transitions under temperature/pressure, group-theoretical methods

Special Issue Information

Dear Colleagues,

This Special Issue is devoted to the theoretical study of the vibrational properties of solids using first-principles density functional calculations. The density functional theory (DFT) method currently widely used to calculate vibrational spectra and phonon dispersion of solids. It is well-known that a detailed analysis of Raman and Infrared spectra should be performed on the basis of the lattice dynamics simulation and group-theory analysis. The combination of calculated phonon dispersion and results of inelastic neutron scattering is helpful to understand the nature of structural phase transitions. It should be noted that anomalous and extra peaks can be observed in Raman and Infrared spectra. In this case, the calculation of the vibrational properties is considerably simplifies the interpretation of the experimental data. The characterization of spectral peaks can be done not only in terms of frequencies, but in terms of intensities too, that can be useful in case of mixed compounds. As for the prediction of the structure of new materials, polymorphs and allotropes, the mandatory part of crystal lattice stability studying is the calculations of phonon dispersion curves. Thus, the purely computational papers are accepted for the submission too.

Dr. Aleksandr Oreshonkov
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 papers will be 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. Materials is an international peer-reviewed open access semimonthly 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 2000 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

  • DFT
  • prediction of Raman and Infrared spectra
  • vibrational spectra
  • lattice dynamics and phonons
  • phonon dispersion
  • structural stability/instability
  • group-theory analysis
  • polymorphs and allotropes

Published Papers (2 papers)

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Research

Open AccessArticle
New Insights into the Crystal Chemistry of Elpidite, Na2Zr[Si6O15]·3H2O and (Na1+YCax1−X−Y)Σ=2Zr[Si6O15]·(3−X)H2O, and Ab Initio Modeling of IR Spectra
Materials 2021, 14(9), 2160; https://doi.org/10.3390/ma14092160 - 23 Apr 2021
Viewed by 237
Abstract
Elpidite belongs to a special group of microporous zirconosilicates, which are of great interest due to their capability to uptake various molecules and ions, e.g., some radioactive species, in their structural voids. The results of a combined electron probe microanalysis and single-crystal X-ray [...] Read more.
Elpidite belongs to a special group of microporous zirconosilicates, which are of great interest due to their capability to uptake various molecules and ions, e.g., some radioactive species, in their structural voids. The results of a combined electron probe microanalysis and single-crystal X-ray diffraction study of the crystals of elpidite from Burpala (Russia) and Khan-Bogdo (Mongolia) deposits are reported. Some differences in the chemical compositions are observed and substitution at several structural positions within the structure of the compounds are noted. Based on the obtained results, a detailed crystal–chemical characterization of the elpidites under study was carried out. Three different structure models of elpidite were simulated: Na2ZrSi6O15·3H2O (related to the structure of Russian elpidite), partly Ca-replaced Na1.5Ca0.25ZrSi6O15·2.75H2O (close to elpidite from Mongolia), and a hypothetical CaZrSi6O15·2H2O. The vibration spectra of the models were obtained and compared with the experimental one, taken from the literature. The strong influence of water molecule vibrations on the shape of IR spectra of studied structural models of elpidite is discussed in the paper. Full article
(This article belongs to the Special Issue DFT Studies on the Vibrational Properties of Solids)
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Open AccessArticle
Structural, Electronic and Vibrational Properties of YAl3(BO3)4
Materials 2020, 13(3), 545; https://doi.org/10.3390/ma13030545 - 23 Jan 2020
Cited by 7 | Viewed by 1165
Abstract
The crystal structure of YAl3(BO3)4 is obtained by Rietveld refinement analysis in the present study. The dynamical properties are studied both theoretically and experimentally. The experimental Raman and Infrared spectra are interpreted using the results of ab initio [...] Read more.
The crystal structure of YAl3(BO3)4 is obtained by Rietveld refinement analysis in the present study. The dynamical properties are studied both theoretically and experimentally. The experimental Raman and Infrared spectra are interpreted using the results of ab initio calculations within density functional theory. The phonon band gap in the Infrared spectrum is observed in both trigonal and hypothetical monoclinic structures of YAl3(BO3)4. The electronic band structure is studied theoretically, and the value of the band gap is obtained. It was found that the YAl3(BO3)4 is an indirect band gap dielectric material. Full article
(This article belongs to the Special Issue DFT Studies on the Vibrational Properties of Solids)
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