Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4forsterite-Reference-Cited by-同舟云学术

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4forsterite

Published:2015-05-28 Issue:20 Volume:142 Page:204502
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Erba A.¹,Maul J.¹²^ORCID,De La Pierre M.³,Dovesi R.¹^ORCID

Affiliation:

1. Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino, Italy

2. Laboratório de Combustíveis e Materiais, INCTMN-UFPB, Universidade Federal da Paraíba, CEP 58051-900 João Pessoa, PB, Brazil

3. Nanochemistry Research Institute, Curtin Institute for Computation, Department of Chemistry, Curtin University, GPO Box U1987, Perth, WA 6845, Australia

Funder

Ciencia sem fronteiras, Brazil

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4921781

Reference80 articles.

1. Ab Initio Quantum Simulation in Solid State Chemistry

2. Phonons and related crystal properties from density-functional perturbation theory

3. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu