Submit to Materials Review for Materials Propose a Special Issue

Journal Browser

► Journal Browser

Advances in Density Functional Theory (DFT) Studies of Solids (Second Volume)

Print Special Issue Flyer
Special Issue Editors
Special Issue Information
Keywords
Published Papers

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

Deadline for manuscript submissions: closed (20 March 2024) | Viewed by 13548

Share This Special Issue

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,

The aim of this Special Issue is to collect recent advances in the theoretical study of crystalline materials using first principles calculations. The use of density functional theory (DFT) in the study of practically important materials is obvious, and at the same time, the density functional theory can be used to design new compounds. The DFT computations play a significant role in the analysis of a wide range of properties such as structural, electronical, optical, mechanical, vibrational, etc. In turn, a comprehensive understanding of the characteristics of materials is necessary to improve their properties. The use of DFT calculations makes it possible to significantly simplify the interpretation of experimental data, and it is clear that complex research should be carried out using both experimental and theoretical approaches, regardless of the scale of the experiment. Thus, it is no doubt that the density functional theory method is one of the most used in materials science. The continuous improvement of computational algorithms and codes and increase in computing power make it possible to obtain more accurate simulation results and work with complex structures with a large number of atoms in cell.

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 calculations
solids
electronic structure
electronic density of states
structural properties
optical properties
vibrational properties
magnetic properties
bulk materials
2D materials

Published Papers (7 papers)

Download All Papers

Research

Jump to: Review

13 pages, 3835 KiB

Open AccessArticle

High Concentration Intrinsic Defects in MnSb₂Te₄

by Jie Xiong, Yin-Hui Peng, Jia-Yi Lin, Yu-Jie Cen, Xiao-Bao Yang and Yu-Jun Zhao

Materials 2023, 16(15), 5496; https://0-doi-org.brum.beds.ac.uk/10.3390/ma16155496 - 7 Aug 2023

Viewed by 887

Abstract

MnSb₂Te₄ has a similar structure to an emerging material, MnBi₂Te₄. According to earlier theoretical studies, the formation energy of Mn antisite defects in MnSb₂Te₄ is negative, suggesting its inherent instability. This is clearly in contrast to the successful synthesis of experimental samples of MnSb₂Te₄. Here, the growth environment of MnSb₂Te₄ and the intrinsic defects are correspondingly investigated. We find that the Mn antisite defect is the most stable defect in the system, and a Mn-rich growth environment favors its formation. The thermodynamic equilibrium concentrations of the Mn antisite defects could be as high as 15% under Mn-poor conditions and 31% under Mn-rich conditions. It is also found that Mn antisite defects prefer a uniform distribution. In addition, the Mn antisite defects can modulate the interlayer magnetic coupling in MnSb₂Te₄, leading to a transition from the ideal antiferromagnetic ground state to a ferromagnetic state. The ferromagnetic coupling effect can be further enhanced by controlling the defect concentration. Full article

(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Studies of Solids (Second Volume))

► Show Figures

Figure 1

12 pages, 2475 KiB

Open AccessArticle

Characterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone Using NMR ¹³C, ¹H and ¹¹B through the Density Functional Theory

by Ulises J. Guevara, Jesús B. Núñez R., Rafael Lozada-Yavina, Anton Tiutiunnyk, Laura M. Pérez, Pablo Díaz, Neudo Urdaneta and David Laroze

Materials 2023, 16(8), 3037; https://0-doi-org.brum.beds.ac.uk/10.3390/ma16083037 - 12 Apr 2023

Cited by 1 | Viewed by 1335

Abstract

The use of computational methods that allow us to perform characterization on new compounds is not a novelty; nevertheless, the degree of complexity of the structures makes their study more challenging since new techniques and methods are required to adjust to the new structural model. The case of nuclear magnetic resonance characterization of boronate esters is fascinating because of its widespread use in materials science. In this paper, we use density functional theory to characterize the structure of the compound 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanonea by means of nuclear magnetic resonance. We studied the compound in its solid form with the PBE–GGA and PBEsol–GGA functionals, with a set of plane wave functions and an augmented wave projector, which included gauge in CASTEP and its molecular structure with the B3LYP functional using the package Gaussian 09. In addition, we performed the optimization and calculation of the chemical shifts and isotropic nuclear magnetic resonance shielding of

^{1}

^{13}

C, and

^{11}

B. Finally, we analyzed and compared the theoretical results with experimental diffractometric data observing a good approximation. Full article

(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Studies of Solids (Second Volume))

► Show Figures

Figure 1

12 pages, 4312 KiB

Open AccessEditor’s ChoiceArticle

Single Crystals of EuScCuSe₃: Synthesis, Experimental and DFT Investigations

by Maxim V. Grigoriev, Anna V. Ruseikina, Vladimir A. Chernyshev, Aleksandr S. Oreshonkov, Alexander A. Garmonov, Maxim S. Molokeev, Ralf J. C. Locke, Andrey V. Elyshev and Thomas Schleid

Materials 2023, 16(4), 1555; https://0-doi-org.brum.beds.ac.uk/10.3390/ma16041555 - 13 Feb 2023

Cited by 1 | Viewed by 1515

Abstract

EuScCuSe₃ was synthesized from the elements for the first time by the method of cesium-iodide flux. The crystal belongs to the orthorhombic system (Cmcm) with the unit cell parameters a = 3.9883(3) Å, b = 13.2776(9) Å, c = 10.1728(7) Å, V = 538.70(7) Å³. Density functional (DFT) methods were used to study the crystal structure stability of EuScCuSe₃ in the experimentally obtained Cmcm and the previously proposed Pnma space groups. It was shown that analysis of elastic properties as Raman and infrared spectroscopy are powerless for this particular task. The instability of EuScCuSe₃ in space group Pnma space group is shown on the basis of phonon dispersion curve simulation. The EuScCuSe₃ can be assigned to indirect wide-band gap semiconductors. It exhibits the properties of a soft ferromagnet at temperatures below 2 K. Full article

(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Studies of Solids (Second Volume))

► Show Figures

Figure 1

12 pages, 13146 KiB

Open AccessEditor’s ChoiceArticle

Phonon Structure, Infra-Red and Raman Spectra of Li₂MnO₃ by First-Principles Calculations

by Ruth Pulido, Nelson Naveas, Raúl J. Martin-Palma, Fernando Agulló-Rueda, Victor R. Ferró, Jacobo Hernández-Montelongo, Gonzalo Recio-Sánchez, Ivan Brito and Miguel Manso-Silván

Materials 2022, 15(18), 6237; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15186237 - 8 Sep 2022

Cited by 4 | Viewed by 2548

Abstract

The layer-structured monoclinic Li₂MnO₃ is a key material, mainly due to its role in Li-ion batteries and as a precursor for adsorbent used in lithium recovery from aqueous solutions. In the present work, we used first-principles calculations based on density functional theory (DFT) to study the crystal structure, optical phonon frequencies, infra-red (IR), and Raman active modes and compared the results with experimental data. First, Li₂MnO₃ powder was synthesized by the hydrothermal method and successively characterized by XRD, TEM, FTIR, and Raman spectroscopy. Secondly, by using Local Density Approximation (LDA), we carried out a DFT study of the crystal structure and electronic properties of Li₂MnO₃. Finally, we calculated the vibrational properties using Density Functional Perturbation Theory (DFPT). Our results show that simulated IR and Raman spectra agree well with the observed phonon structure. Additionally, the IR and Raman theoretical spectra show similar features compared to the experimental ones. This research is useful in investigations involving the physicochemical characterization of Li₂MnO₃ material. Full article

(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Studies of Solids (Second Volume))

► Show Figures

Figure 1

14 pages, 2514 KiB

Open AccessArticle

Structural, Electronic, Mechanical, and Thermodynamic Properties of Na Deintercalation from Olivine NaMnPO₄: First-Principles Study

by Ratshilumela S. Dima, Prettier M. Maleka, Nnditshedzeni E. Maluta and Rapela R. Maphanga

Materials 2022, 15(15), 5280; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15155280 - 30 Jul 2022

Cited by 3 | Viewed by 1794

Abstract

The impact of Na atom deintercalation on olivine NaMnPO₄ was investigated in a first-principle study for prospective use as cathode materials in Na-ion batteries. Within the generalized gradient approximation functional with Hubbard (U) correction, we used the plane-wave pseudopotential approach. The calculated equilibrium lattice constants are within 5% of the experimental data. The difference in equilibrium cell volumes for all deintercalated phases was only 6%, showing that NaMPO₄ is structurally more stable. The predicted voltage window was found to be between 3.997 and 3.848 V. The Na₁MnPO₄ and MnPO₄ structures are likely to be semiconductors, but the Na₀.₇₅MnPO₄, Na₀.₅MnPO₄, and Na₀.₂₅MnPO₄ structures are likely to be metallic. Furthermore, all independent elastic constants for Na_xMPO₄ structures were shown to meet the mechanical stability requirement of the orthorhombic lattice system. Full article

(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Studies of Solids (Second Volume))

► Show Figures

Figure 1

10 pages, 23020 KiB

Open AccessArticle

Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory

by Aleksandr S. Oreshonkov, Ekaterina V. Sukhanova and Zakhar I. Popov

Materials 2022, 15(11), 3988; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15113988 - 3 Jun 2022

Cited by 9 | Viewed by 2567

Abstract

Two-dimensional transition metal dichalcogenides (TMDs) with Janus structures are attracting increasing attention due to their emerging superior properties in breaking vertical mirror symmetry when compared to conventional TMDs, which can be beneficial in fields such as piezoelectricity and photocatalysis. The structural investigations of such materials, along with other 2D materials, can be successfully carried out using the Raman spectroscopy method. One of the key elements in such research is the theoretical spectrum, which may assist in the interpretation of experimental data. In this work, the simulated Raman spectrum of 1H-MoSSe and the predicted Raman spectra for 1T, 1T’, and 1H’ polymorph modifications of MoSSe monolayers were characterized in detail with DFT calculations. The interpretation of spectral profiles was made based on the analysis of the lattice dynamics and partial phonon density of states. The presented theoretical data open the possibility of an accurate study of MoSSe polymorphs, including the control of the synthesized material quality and the characterization of samples containing a mixture of polymorphs. Full article

(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Studies of Solids (Second Volume))

► Show Figures

Figure 1

Review

Jump to: Research

15 pages, 3493 KiB

Open AccessEditor’s ChoiceReview

Prediction of Novel Ultrahard Phases in the B–C–N System from First Principles: Progress and Problems

by Vladimir L. Solozhenko and Samir F. Matar

Materials 2023, 16(2), 886; https://0-doi-org.brum.beds.ac.uk/10.3390/ma16020886 - 16 Jan 2023

Cited by 11 | Viewed by 1674

Abstract

The modern synthesis of superhard and, especially, ultrahard phases is a fascinating area of research that could lead to the design of new, industrially important materials. Computational methods built within the well-established quantum mechanics framework of density functional theory (DFT) play an important role in the search for these advanced materials and the prediction of their properties. The close relationship between the physical properties of carbon and boron nitride has led to particular interest in the B–C–N ternary system, characterized by the small radii of the elements, resulting in short interatomic distances and reduced volumes—the parameters being ‘recipes’ for very high hardness in three-dimensional structures. The purpose of this review is to provide a brief outline of recent developments and problems in predicting novel ultrahard carbon allotropes as well as binary and ternary compounds of the B–C–N system with particular emphasis on the analysis of the models used to evaluate the hardness of the theoretically predicted structures. Full article

(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Studies of Solids (Second Volume))

► Show Figures