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Special Issue "Density Functional Theory (DFT) Calculation of Materials Properties"

A special issue of Materials (ISSN 1996-1944).

Deadline for manuscript submissions: 31 December 2018

Special Issue Editors

Guest Editor
Dr. Alessandro Ponti

Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Ricerche, via C. Golgi 19, 20133 Milano, Italy
Website | E-Mail
Interests: Density Functional Theory; post-SCF methods; reactivity
Guest Editor
Dr. Davide Ceresoli

Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Ricerche, via C. Golgi 19, 20133 Milano, Italy
Website | E-Mail
Interests: Density Functional Theory; high pressure and phase transitions; computational spectroscopy

Special Issue Information

Dear Colleagues,

Recent years have seen an astonishing development in the field of DFT (density functional theory) calculation of the structure and properties of crystalline materials. There are several reasons underlying the present successful application of DFT to materials science: Faster and faster computers, software improvements (in capability, accuracy and user-friendliness), and theory advancement. Based on these three pillars, computing scientists are now able to describe and understand the properties and performance of real (i.e., already-synthesized) materials and to explore the immense realm of the virtual (i.e., not-yet-synthesized) materials in their quest for the best material ever. Indeed, high-throughput techniques for the search of new crystal structures and the screening of band structure traits have become very popular in the field of computational materials science.

Of course, many challenges are still to be faced. Common to all of us is the unquenchable thirst for higher speed and better accuracy in DFT calculations. For instance, advancing the theoretical and computational treatment of properties heavily dependent on excited states (e.g., the dielectric function) would be highly welcome. Same for the description of coupling between orbital and spin degrees of freedom (magnetism, spintronics, etc.) and between phonons and electrons (electrical conductivity, thermal conductivity, superconductivity).

The DFT calculation of materials properties however is a mature technique able to foster the development of new materials. Emerging materials, such as two-dimensional and topological insulators, outlook new design principles, structures, techniques, and characterization methods. Their applications include novel nanoelectronics, photonics, and ultra-fast devices. Pushing forward the understanding of complex, emerging materials through the calculation of their properties is the mission of DFT in the next years.

This Special Issue aims to present recent advances in the theory and computational methods of DFT calculation of materials as well as to highlight computational results about the static, dynamic, transport, and reactive properties of materials. It is our pleasure to invite you to submit a manuscript for this Special Issue. Full papers, communications, and reviews are all welcome.

Dr. Alessandro Ponti
Dr. Davide Ceresoli
Guest Editors

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 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 1600 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
  • parallel computing
  • functional
  • crystal phase transitions
  • magnetic properties
  • optical properties
  • transport properties
  • superconductivity
  • thermoelectric materials

Published Papers (6 papers)

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Research

Open AccessArticle Influence of Oxygen Vacancy Density on the Polaronic Configuration in Rutile
Materials 2018, 11(11), 2156; https://doi.org/10.3390/ma11112156
Received: 11 October 2018 / Revised: 29 October 2018 / Accepted: 30 October 2018 / Published: 1 November 2018
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Abstract
Polaronic configurations that were introduced by oxygen vacancy in rutile TiO2 crystal have been studied by the DFT + U method. It is found that the building block of TiO6 will expand when extra electron is trapped in the central Ti
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Polaronic configurations that were introduced by oxygen vacancy in rutile TiO2 crystal have been studied by the DFT + U method. It is found that the building block of TiO6 will expand when extra electron is trapped in the central Ti atom as polaron. With manually adjusting the initial geometry of oxygen vacancy structure, a variety of polaronic configurations are obtained after variable-cell relaxation. By calculating different sizes of supercell model, it is found that the most stable configuration can be influenced by the density of oxygen vacancy. With increasing interaction between vacancies, the most stable polaronic configuration change from small polaronic configuration to mixed configuration. Full article
(This article belongs to the Special Issue Density Functional Theory (DFT) Calculation of Materials Properties)
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Open AccessArticle Magnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic Nanojunctions
Materials 2018, 11(10), 2030; https://doi.org/10.3390/ma11102030
Received: 31 August 2018 / Revised: 20 September 2018 / Accepted: 17 October 2018 / Published: 18 October 2018
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Abstract
We report the electronic, magnetic and transport properties of a prototypical antiferromagnetic (AFM) spintronic device. We chose Cr as the active layer because it is the only room-temperature AFM elemental metal. We sandwiched Cr between two non-magnetic metals (Pt or Au) with large
[...] Read more.
We report the electronic, magnetic and transport properties of a prototypical antiferromagnetic (AFM) spintronic device. We chose Cr as the active layer because it is the only room-temperature AFM elemental metal. We sandwiched Cr between two non-magnetic metals (Pt or Au) with large spin-orbit coupling. We also inserted a buffer layer of insulating MgO to mimic the structure and finite resistivity of a real device. We found that, while spin-orbit has a negligible effect on the current flowing through the device, the MgO layer plays a crucial role. Its effect is to decouple the Cr magnetic moment from Pt (or Au) and to develop an overall spin magnetization. We have also calculated the spin-polarized ballistic conductance of the device within the Büttiker–Landauer framework, and we have found that for small applied bias our Pt/Cr/MgO/Pt device presents a spin polarization of the current amounting to ≃25%. Full article
(This article belongs to the Special Issue Density Functional Theory (DFT) Calculation of Materials Properties)
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Open AccessArticle Properties of Novel Non-Silicon Materials for Photovoltaic Applications: A First-Principle Insight
Materials 2018, 11(10), 2006; https://doi.org/10.3390/ma11102006
Received: 18 September 2018 / Revised: 1 October 2018 / Accepted: 11 October 2018 / Published: 17 October 2018
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Abstract
Due to the low absorption coefficients of crystalline silicon-based solar cells, researchers have focused on non-silicon semiconductors with direct band gaps for the development of novel photovoltaic devices. In this study, we use density functional theory to model the electronic structure of a
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Due to the low absorption coefficients of crystalline silicon-based solar cells, researchers have focused on non-silicon semiconductors with direct band gaps for the development of novel photovoltaic devices. In this study, we use density functional theory to model the electronic structure of a large database of candidates to identify materials with ideal properties for photovoltaic applications. The first screening is operated at the GGA level to select only materials with a sufficiently small direct band gap. We extracted twenty-seven candidates from an initial population of thousands, exhibiting GGA band gap in the range 0.5–1 eV. More accurate calculations using a hybrid functional were performed on this subset. Based on this, we present a detailed first-principle investigation of the four optimal compounds, namely, TlBiS2, Ba3BiN, Ag2BaS2, and ZrSO. The direct band gap of these materials is between 1.1 and 2.26 eV. In the visible region, the absorption peaks that appear in the optical spectra for these compounds indicate high absorption intensity. Furthermore, we have investigated the structural and mechanical stability of these compounds and calculated electron effective masses. Based on in-depth analysis, we have identified TlBiS2, Ba3BiN, Ag2BaS2, and ZrSO as very promising candidates for photovoltaic applications. Full article
(This article belongs to the Special Issue Density Functional Theory (DFT) Calculation of Materials Properties)
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Open AccessArticle First-Principles Studies on the Structural and Electronic Properties of As Clusters
Materials 2018, 11(9), 1596; https://doi.org/10.3390/ma11091596
Received: 10 August 2018 / Revised: 30 August 2018 / Accepted: 31 August 2018 / Published: 3 September 2018
PDF Full-text (2845 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters Asn (n = 2–24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding
[...] Read more.
Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters Asn (n = 2–24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of cluster energies, are discussed. The supercluster structures based on the As8 unit and As2 bridge are found to be dominant for the larger cluster Asn (n ≥ 8). Furthermore, the possible geometric structures of As28, As38, and As180 are predicted based on the growth pattern. Full article
(This article belongs to the Special Issue Density Functional Theory (DFT) Calculation of Materials Properties)
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Open AccessArticle Optoelectronic Properties of X-Doped (X = O, S, Te) Photovoltaic CSe with Puckered Structure
Materials 2018, 11(3), 431; https://doi.org/10.3390/ma11030431
Received: 26 February 2018 / Revised: 12 March 2018 / Accepted: 14 March 2018 / Published: 16 March 2018
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Abstract
We exploited novel two-dimensional (2D) carbon selenide (CSe) with a structure analogous to phosphorene, and probed its electronics and optoelectronics. Calculating phonon spectra using the density functional perturbation theory (DFPT) method indicated that 2D CSe possesses dynamic stability, which made it possible to
[...] Read more.
We exploited novel two-dimensional (2D) carbon selenide (CSe) with a structure analogous to phosphorene, and probed its electronics and optoelectronics. Calculating phonon spectra using the density functional perturbation theory (DFPT) method indicated that 2D CSe possesses dynamic stability, which made it possible to tune and equip CSe with outstanding properties by way of X-doping (X = O, S, Te), i.e., X substituting Se atoms. Then systematic investigation on the structural, electronic, and optical properties of pristine and X-doped monolayer CSe was carried out using the density functional theory (DFT) method. It was found that the bonding feature of C-X is intimately associated with the electronegativity and radius of the doping atoms, which leads to diverse electronic and optical properties for doping different group VI elements. All the systems possess direct gaps, except for O-doping. Substituting O for Se atoms in monolayer CSe brings about a transition from a direct Γ-Γ band gap to an indirect Γ-Y band gap. Moreover, the value of the band gap decreases with increased doping concentration and radius of doping atoms. A red shift in absorption spectra occurs toward the visible range of radiation after doping, and the red-shift phenomenon becomes more obvious with increased radius and concentration of doping atoms. The results can be useful for filtering doping atoms according to their radius or electronegativity in order to tailor optical spectra efficiently. Full article
(This article belongs to the Special Issue Density Functional Theory (DFT) Calculation of Materials Properties)
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Open AccessArticle Unexpected Ground-State Structure and Mechanical Properties of Ir2Zr Intermetallic Compound
Materials 2018, 11(1), 103; https://doi.org/10.3390/ma11010103
Received: 12 December 2017 / Revised: 1 January 2018 / Accepted: 9 January 2018 / Published: 10 January 2018
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Abstract
Using an unbiased structure searching method, a new orthorhombic Cmmm structure consisting of ZrIr12 polyhedron building blocks is predicted to be the thermodynamic ground-state of stoichiometric intermetallic Ir2Zr in Ir-Zr systems. The formation enthalpy of the Cmmm structure is considerably
[...] Read more.
Using an unbiased structure searching method, a new orthorhombic Cmmm structure consisting of ZrIr12 polyhedron building blocks is predicted to be the thermodynamic ground-state of stoichiometric intermetallic Ir2Zr in Ir-Zr systems. The formation enthalpy of the Cmmm structure is considerably lower than that of the previously synthesized Cu2Mg-type phase, by ~107 meV/atom, as demonstrated by the calculation of formation enthalpy. Meanwhile, the phonon dispersion calculations further confirmed the dynamical stability of Cmmm phase under ambient conditions. The mechanical properties, including elastic stability, rigidity, and incompressibility, as well as the elastic anisotropy of Cmmm-Ir2Zr intermetallic, have thus been fully determined. It is found that the predicted Cmmm phase exhibits nearly elastic isotropic and great resistance to shear deformations within the (100) crystal plane. Evidence of atomic bonding related to the structural stability for Ir2Zr were manifested by calculations of the electronic structures. Full article
(This article belongs to the Special Issue Density Functional Theory (DFT) Calculation of Materials Properties)
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