Benchmarking dispersion-corrected DFT methods for the evaluation of materials with anisotropic properties: structural, electronic, dielectric, optical and vibrational analysis of calcite (CaCO3, space group Rc)

文献情報

出版日 2021-08-16

DOI 10.1039/D1CP02673A

インパクトファクター 3.676

著者

Gianfranco Ulian, Daniele Moro, Giovanni Valdrè

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要旨

Calcite (CaCO3, space group Rc) is a solid phase whose well-known highly anisotropic physical properties can be exploited to compare and calibrate various theoretical simulation methods. In this work, to benchmark different ab initio Density Functional Theory approaches that include for the first time corrections for dispersive forces, a systematic analysis of structural, electronic, dielectric, optical and vibrational properties of calcite is performed. The simulations considered the generalized-gradient approximation functional PBE and the hybrid B3LYP and PBE0, whereas the DFT-D2 and DFT-D3 schemes were adopted to account for the long-range interactions. This study suggests an overall better agreement between the theoretical results obtained with the DFT functionals corrected for the dispersive forces, with a better performance of hybrid functionals over PBE.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.