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 R3̄c)-Reference-Cited by-同舟云学术

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 R3̄c)

Published:2021 Issue:34 Volume:23 Page:18899-18907
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ulian Gianfranco¹^ORCID,Moro Daniele¹^ORCID,Valdrè Giovanni¹^ORCID

Affiliation:

1. Centro di Ricerca Interdisciplinare di Biomineralogia, Cristallografia e Biomateriali, Dipartimento di Scienze Biologiche, Geologiche e Ambientali, Università di Bologna “Alma Mater Studiorum”, Piazza di Porta San Donato 1, 40126 Bologna, Italy

Abstract

We report structural, electronic, dielectric, optical and vibrational properties of calcite calculated using Density Functional Theory simulations including long-range (van der Waals) interactions, which are fundamental for this kind of analysis.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02673A

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