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Advances in Density Functional Theory (DFT) Studies 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: closed (20 January 2022) | Viewed by 18550

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, 660036 Krasnoyarsk, Russia
Interests: DFT calculations; Raman and infrared spectroscopy; crystalline solids; 2D materials, lattice dynamics of solids
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue is devoted to the theoretical study 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 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. 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 2600 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

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Published Papers (7 papers)

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Editorial

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2 pages, 190 KiB  
Editorial
SI: Advances in Density Functional Theory (DFT) Studies of Solids
by Aleksandr S. Oreshonkov
Materials 2022, 15(6), 2099; https://doi.org/10.3390/ma15062099 - 12 Mar 2022
Cited by 6 | Viewed by 2207
Abstract
This summary is a review on articles published in the Special Issue “Advances in Density Functional Theory (DFT) Studies of Solids” from the section “Materials Simulation and Design” of the MDPI journal Materials [...] Full article
(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Studies of Solids)

Research

Jump to: Editorial

12 pages, 2197 KiB  
Article
Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron
by Youngwon Choi, Zhihua Dong, Wei Li, Raquel Lizárraga, Se-Kyun Kwon and Levente Vitos
Materials 2022, 15(4), 1276; https://doi.org/10.3390/ma15041276 - 9 Feb 2022
Cited by 3 | Viewed by 2228
Abstract
The hexagonal close-packed (hcp) phase of iron is unstable under ambient conditions. The limited amount of existing experimental data for this system has been obtained by extrapolating the parameters of hcp Fe–Mn alloys to pure Fe. On the theory side, most density functional [...] Read more.
The hexagonal close-packed (hcp) phase of iron is unstable under ambient conditions. The limited amount of existing experimental data for this system has been obtained by extrapolating the parameters of hcp Fe–Mn alloys to pure Fe. On the theory side, most density functional theory (DFT) studies on hcp Fe have considered non-magnetic or ferromagnetic states, both having limited relevance in view of the current understanding of the system. Here, we investigate the equilibrium properties of paramagnetic hcp Fe using DFT modelling in combination with alloy theory. We show that the theoretical equilibrium c/a and the equation of state of hcp Fe become consistent with the experimental values when the magnetic disorder is properly accounted for. Longitudinal spin fluctuation effects further improve the theoretical description. The present study provides useful data on hcp Fe at ambient and hydrostatic pressure conditions, contributing largely to the development of accurate thermodynamic modelling of Fe-based alloys. Full article
(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Studies of Solids)
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27 pages, 3328 KiB  
Article
DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin
by Dmitrii Pankin, Mikhail Smirnov, Anastasia Povolotckaia, Alexey Povolotskiy, Evgenii Borisov, Maksim Moskovskiy, Anatoly Gulyaev, Stanislav Gerasimenko, Aleksandr Aksenov, Maksim Litvinov and Alexey Dorochov
Materials 2022, 15(2), 649; https://doi.org/10.3390/ma15020649 - 15 Jan 2022
Cited by 12 | Viewed by 2838
Abstract
This paper discusses the applicability of optical and vibrational spectroscopies for the identification and characterization of the T-2 mycotoxin. Vibrational states and electronic structure of the T-2 toxin molecules are simulated using a density-functional quantum-mechanical approach. A numerical experiment aimed at comparing the [...] Read more.
This paper discusses the applicability of optical and vibrational spectroscopies for the identification and characterization of the T-2 mycotoxin. Vibrational states and electronic structure of the T-2 toxin molecules are simulated using a density-functional quantum-mechanical approach. A numerical experiment aimed at comparing the predicted structural, vibrational and electronic properties of the T-2 toxin with analogous characteristics of the structurally similar 3-deacetylcalonectrin is performed, and the characteristic spectral features that can be used as fingerprints of the T-2 toxin are determined. It is shown that theoretical studies of the structure and spectroscopic features of trichothecene molecules facilitate the development of methods for the detection and characterization of the metabolites. Full article
(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Studies of Solids)
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12 pages, 2029 KiB  
Article
Vibrational Dynamics in crystalline 4-(dimethylamino) benzaldehyde: Inelastic Neutron Scattering and Periodic DFT Study
by Mariela M. Nolasco, Paulo J. A. Ribeiro-Claro and Pedro D. Vaz
Materials 2022, 15(2), 475; https://doi.org/10.3390/ma15020475 - 8 Jan 2022
Cited by 2 | Viewed by 1564
Abstract
The structure and dynamics of crystalline 4-(dimethylamino) benzaldehyde, 4DMAB, are assessed through INS spectroscopy combined with periodic DFT calculations. The excellent agreement between experimental and calculated spectra is the basis for a reliable assignment of INS bands. The external phonon modes of crystalline [...] Read more.
The structure and dynamics of crystalline 4-(dimethylamino) benzaldehyde, 4DMAB, are assessed through INS spectroscopy combined with periodic DFT calculations. The excellent agreement between experimental and calculated spectra is the basis for a reliable assignment of INS bands. The external phonon modes of crystalline 4DMAB are quite well described by the simulated spectrum, as well as the modes involving low-frequency molecular vibrations. Crystal field splitting is predicted and observed for the modes assigned to the dimethylamino group. Concerning the torsional motion of methyl groups, four individual bands are identified and assigned to specific methyl groups in the asymmetric unit. The torsional frequencies of the four methyl groups in the asymmetric unit fall in a region of ca. 190 ± 20 cm−1, close to the range of values observed for methyl groups bonding to unsaturated carbon atoms. The hybridization state of the X atom in X-CH3 seems to play a key role in determining the methyl torsional frequency. Full article
(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Studies of Solids)
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17 pages, 3731 KiB  
Article
New Insights on the Vibrational Dynamics of 2-Methoxy-, 4-Methoxy- and 4-Ethoxy-Benzaldehyde from INS Spectra and Periodic DFT Calculations
by Paulo J. A. Ribeiro-Claro, Pedro D. Vaz, Mariela M. Nolasco, Francisco P. S. C. Gil, Luís A. E. Batista de Carvalho, Maria Paula M. Marques and Ana M. Amado
Materials 2021, 14(16), 4561; https://doi.org/10.3390/ma14164561 - 13 Aug 2021
Cited by 4 | Viewed by 1917
Abstract
The dynamics of 2-methoxybenzaldehyde, 4-methoxybenzaldehyde, and 4-ethoxybenzaldehyde in the solid state are assessed through INS spectroscopy combined with periodic DFT calculations. In the absence of experimental data for 4-ethoxybenzaldehyde, a tentative crystal structure, based on its similarity with 4-methoxybenzaldehyde, is considered and evaluated. [...] Read more.
The dynamics of 2-methoxybenzaldehyde, 4-methoxybenzaldehyde, and 4-ethoxybenzaldehyde in the solid state are assessed through INS spectroscopy combined with periodic DFT calculations. In the absence of experimental data for 4-ethoxybenzaldehyde, a tentative crystal structure, based on its similarity with 4-methoxybenzaldehyde, is considered and evaluated. The excellent agreement between calculated and experimental spectra allows a confident assignment of the vibrational modes. Several spectral features in the INS spectra are unambiguously assigned and torsional potential barriers for the methyl groups are derived from experimental frequencies. The intramolecular nature of the potential energy barrier for methyl rotation about O–CH3 bonds compares with the one reported for torsion about saturated C–CH3 bonds. On the other hand, the intermolecular contribution to the potential energy barrier may represent 1/3 of the barrier height in these systems. Full article
(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Studies of Solids)
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14 pages, 857 KiB  
Article
New Insights into the Crystal Chemistry of Elpidite, Na2Zr[Si6O15]·3H2O and (Na1+YCax□1−X−Y)Σ=2Zr[Si6O15]·(3−X)H2O, and Ab Initio Modeling of IR Spectra
by Alexander Bogdanov, Ekaterina Kaneva and Roman Shendrik
Materials 2021, 14(9), 2160; https://doi.org/10.3390/ma14092160 - 23 Apr 2021
Cited by 7 | Viewed by 1851
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 Advances in Density Functional Theory (DFT) Studies of Solids)
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16 pages, 2768 KiB  
Article
Structural, Electronic and Vibrational Properties of YAl3(BO3)4
by Aleksandr S. Oreshonkov, Evgenii M. Roginskii, Nikolai P. Shestakov, Irina A. Gudim, Vladislav L. Temerov, Ivan V. Nemtsev, Maxim S. Molokeev, Sergey V. Adichtchev, Alexey M. Pugachev and Yuriy G. Denisenko
Materials 2020, 13(3), 545; https://doi.org/10.3390/ma13030545 - 23 Jan 2020
Cited by 26 | Viewed by 4575
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 Advances in Density Functional Theory (DFT) Studies of Solids)
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