Density Functional Theory and Its Applications in Materials Science: A Critical Comparison between Theoretical Modelling of Crystals and Experiments

Dear Colleagues,

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.

[1] 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).

[2] 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).

[3] 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
Guest Editors

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