Special Issue "DFT Studies on the Vibrational Properties of Solids"
Deadline for manuscript submissions: 30 June 2021.
Interests: Density Functional Theory; Raman and Infrared spectroscopy; Studying of phase transitions under temperature/pressure, group-theoretical methods
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
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.
- prediction of Raman and Infrared spectra
- vibrational spectra
- lattice dynamics and phonons
- phonon dispersion
- structural stability/instability
- group-theory analysis
- polymorphs and allotropes