Special Issue "Density Functional Theory and Its Applications in Materials Science: A Critical Comparison between Theoretical Modelling of Crystals and Experiments"
Deadline for manuscript submissions: 10 January 2024 | Viewed by 5636
Interests: electrode; lithium and sodium batteries; solid oxide cells; DFT calculations; group theory
2. Max Planck Institute for Solid State Research, Stuttgart, Germany
Interests: first principles calculations of surfaces and defects; hybrid functionals; oxide and perovskite materials; nanomaterials; solid oxide fuel cells; photostimulated water splitting; radiation damage; scintillators and dodimeters; kinetics of defect-induced reactions
Density functional theory (DFT) is nowadays playing a crucial role in materials science and related disciplines. It mainly lays in its ability to accurately predict many materials properties and/or materials behavior under different external conditions, bringing closer two important communities, i.e., theoreticians and experimentalists. It has become possible due to constantly ongoing developments in DFT and related theoretical methods as well as modern capabilities of high-performance computing facilities to predict materials properties, demanding a comparison between modelling and experimental results. In this sense ‘computational experiment [1-3]’ is able to replace the real experiment, which cannot be undertaken for hazardous or radioactive materials, or due to high expenses. Often, ‘computational experiment’ supports the real experiments with deeper understanding of observed phenomena at atomistic scale. Thus, the present special issue aims at combining analysis of advanced materials modelling and experimental results. We, therefore, expect contributions from theoreticians using a careful comparison of their results for materials properties with experimental data as well as experimentalists and theoreticians critically comparing their experimental and modelling results. Computed properties of all kinds of crystals could include (et non solum):
- Vibrational properties and spectra
- Optical properties and spectra
- Mechanical, piezoelectric and dielectric properties
- X-ray spectra
- Magnetic properties and structures
- Defects structures and energetics: defects formation and migration energy
- Electron paramagnetic resonance
- Thermoelectric properties: Seebeck coefficient, electrical conductivity
- Thermodynamics and phase diagrams
In addition, use of two or more DFT methods, for example, plane waves and Gaussian-type basis and/or different exchange-correlation functionals, is advantageous for the DFT developments, proper understanding of computed properties and is, therefore, leading to more sophisticated comparison with or replacement of experiments. Relevant contributions are especially welcome.
 P.J. Hasnip, K. Refson, M.I. Probert, J. R. Yates, S. J. Clark, C. J. Pickard, “Density functional theory in the solid state”, Philosophical Transactions of the Royal Society A 372, 20130270 (2014).
 P. Makkar, N. N. GHosh, “A review on the use of DFT for the prediction of the properties of nanomaterials”, RSC Advances 11, 27897 (2021).
 A. Erba, J. Baima, I. Bush, R. Orlando, R. Dovesi, “Large scale Condensed Matter DFT Simulations” Performance and Capabilities of CRYSTAL code”, J. Chem. Theory Comput. 13 (10), 5019-5027 (2017).
Dr. Denis Gryaznov
Dr. Eugene Kotomin
Prof. Dr. Roberto Dovesi
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.
- first principles calculations
- exchange-correlation functional
- excited states