Submit to Materials Review for Materials Propose a Special Issue

Journal Menu

Journal Browser

► Journal Browser

Density Functional Theory (DFT) Calculation of Materials Properties

Print Special Issue Flyer
Special Issue Editors
Special Issue Information
Keywords
Benefits of Publishing in a Special Issue
Published Papers

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

Deadline for manuscript submissions: closed (31 December 2018) | Viewed by 32170

Share This Special Issue

Special Issue Editors

Dr. Alessandro Ponti

E-Mail Website
Guest Editor

Istituto di Scienze e Tecnologie Chimiche "Giulio Natta" - SCITEC, Consiglio Nazionale delle Ricerche, via C. Golgi 19, 20133 Milano, Italy
Interests: Density Functional Theory; post-SCF methods; chemical reactivity; catalysis
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Davide Ceresoli

E-Mail Website
Guest Editor

CNR-SCITEC, via Golgi 19, 20133 Milano, Italy
Interests: first principles; molecular dynamics; high-throughput materials discovery; high pressure, crystal structure prediction; electronic structure calculations
Special Issues, Collections and Topics in MDPI journals

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

Benefits of Publishing in a Special Issue

Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.

Further information on MDPI's Special Issue polices can be found here.

Published Papers (7 papers)

Download All Papers

Order results

Result details

Show export options Show export options

Select all

Export citation of selected articles as:

Research

16 pages, 4278 KiB

Open AccessArticle

Fingerprints of sp¹ Hybridized C in the Near-Edge X-ray Absorption Spectra of Surface-Grown Materials

by Guido Fratesi, Simona Achilli, Nicola Manini, Giovanni Onida, Anu Baby, Abhilash Ravikumar, Aldo Ugolotti, Gian Paolo Brivio, Alberto Milani and Carlo Spartaco Casari

Materials 2018, 11(12), 2556; https://doi.org/10.3390/ma11122556 - 15 Dec 2018

Cited by 6 | Viewed by 4109

Abstract

Carbon structures comprising sp

^{1}

chains (e.g., polyynes or cumulenes) can be synthesized by exploiting on-surface chemistry and molecular self-assembly of organic precursors, opening to the use of the full experimental and theoretical surface-science toolbox for their characterization. In particular, polarized near-edge X-ray [...] Read more.

Carbon structures comprising sp

^{1}

^{1}

/sp

^{2}

character in the structures. We present an ab initio study of the polarized NEXAFS spectrum of model and real sp

^{1}

/sp

^{2}

materials. Calculations are performed within density functional theory with plane waves and pseudopotentials, and spectra are computed by core-excited C potentials. We evaluate the dichroism in the spectrum for ideal carbynes and highlight the main differences relative to typical sp

^{2}

systems. We then consider a mixed polymer alternating sp

^{1}

_{4}

units with sp

^{2}

biphenyl groups, recently synthesized on Au(111), as well as other linear structures and two-dimensional networks, pointing out a spectral line shape specifically due to the the presence of linear C chains. Our study suggests that the measurements of polarized NEXAFS spectra could be used to distinctly fingerprint the presence of sp

^{1}

hybridization in surface-grown C structures. Full article

(This article belongs to the Special Issue Density Functional Theory (DFT) Calculation of Materials Properties)

► Show Figures

Graphical abstract

9 pages, 2266 KiB

Open AccessArticle

Influence of Oxygen Vacancy Density on the Polaronic Configuration in Rutile

by Rulin Liu, Liang Fang, Yue Hao and Yaqing Chi

Materials 2018, 11(11), 2156; https://doi.org/10.3390/ma11112156 - 1 Nov 2018

Cited by 7 | Viewed by 4060

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 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)

► Show Figures

Figure 1

11 pages, 35632 KiB

Open AccessArticle

Magnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic Nanojunctions

by Marco Bragato, Simona Achilli, Fausto Cargnoni, Davide Ceresoli, Rocco Martinazzo, Raffaella Soave and Mario Italo Trioni

Materials 2018, 11(10), 2030; https://doi.org/10.3390/ma11102030 - 18 Oct 2018

Cited by 3 | Viewed by 3433

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 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)

► Show Figures

Graphical abstract

17 pages, 3271 KiB

Open AccessArticle

Properties of Novel Non-Silicon Materials for Photovoltaic Applications: A First-Principle Insight

by Murugesan Rasukkannu, Dhayalan Velauthapillai, Federico Bianchini and Ponniah Vajeeston

Materials 2018, 11(10), 2006; https://doi.org/10.3390/ma11102006 - 17 Oct 2018

Cited by 11 | Viewed by 3888

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 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)

► Show Figures

Figure 1

13 pages, 2845 KiB

Open AccessArticle

First-Principles Studies on the Structural and Electronic Properties of As Clusters

by Jialin Yan, Jingjing Xia, Qinfang Zhang, Binwen Zhang and Baolin Wang

Materials 2018, 11(9), 1596; https://doi.org/10.3390/ma11091596 - 3 Sep 2018

Cited by 8 | Viewed by 4259

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 As_n (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 As_n (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)

► Show Figures

Figure 1

18 pages, 6535 KiB

Open AccessArticle

Optoelectronic Properties of X-Doped (X = O, S, Te) Photovoltaic CSe with Puckered Structure

by Qiang Zhang, Tianyuan Xin, Xiaoke Lu and Yuexia Wang

Materials 2018, 11(3), 431; https://doi.org/10.3390/ma11030431 - 16 Mar 2018

Cited by 13 | Viewed by 4672

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 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)

► Show Figures

Figure 1

10 pages, 4873 KiB

Open AccessArticle

Unexpected Ground-State Structure and Mechanical Properties of Ir₂Zr Intermetallic Compound

by Meiguang Zhang, Rui Cao, Meijie Zhao, Juan Du and Ke Cheng

Materials 2018, 11(1), 103; https://doi.org/10.3390/ma11010103 - 10 Jan 2018

Cited by 2 | Viewed by 4073

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 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)

► Show Figures

Journal Menu

Journal Browser

Density Functional Theory (DFT) Calculation of Materials Properties

Share This Special Issue

Special Issue Editors

Special Issue Information

Keywords

Benefits of Publishing in a Special Issue

Published Papers (7 papers)

Research

Further Information

Guidelines

MDPI Initiatives

Follow MDPI