Nuclear-relaxed elastic and piezoelectric constants of materials : Computational aspects of two quantum-mechanical approaches
© 2016 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 38(2017), 5 vom: 15. Feb., Seite 257-264 |
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| Auteur principal: | |
| Autres auteurs: | , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2017
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article elasticity piezoelectricity strain tensor |
| Résumé: | © 2016 Wiley Periodicals, Inc. Two alternative approaches for the quantum-mechanical calculation of the nuclear-relaxation term of elastic and piezoelectric tensors of crystalline materials are illustrated and their computational aspects discussed: (i) a numerical approach based on the geometry optimization of atomic positions at strained lattice configurations and (ii) a quasi-analytical approach based on the evaluation of the force- and displacement-response internal-strain tensors as combined with the interatomic force-constant matrix. The two schemes are compared both as regards their computational accuracy and performance. The latter approach, not being affected by the many numerical parameters and procedures of a typical quasi-Newton geometry optimizer, constitutes a more reliable and robust mean to the evaluation of such properties, at a reduced computational cost for most crystalline systems. © 2016 Wiley Periodicals, Inc |
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| Description: | Date Completed 26.11.2018 Date Revised 26.11.2018 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24687 |