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 R3c)

被引：22

作者：

Ulian, Gianfranco ^{[1
]}

Moro, Daniele ^{[1
]}

Valdre, Giovanni ^{[1
]}

机构：

[1] Univ Bologna Alma Mater Studiorum, Ctr Ric Interdisciplinare Biomineral Cristallog &, Dipartimento Sci Biol Geol & Ambientali, Piazza Porta San Donato 1, I-40126 Bologna, Italy

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2021年 / 23卷 / 34期

关键词：

AB-INITIO; CRYSTALLINE COMPOUNDS; DENSITY; SPECTRA; FREQUENCIES; RAMAN; CARBONATES; MAGNESITE; PRESSURE; CHLORITE;

D O I：

10.1039/d1cp02673a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Calcite (CaCO3, space group R3c) 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.

引用

页码：18899 / 18907

页数：9