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Chemical Bonding Investigations for Materials

Authors :
Davide Ceresoli
Carlo Gatti
Giovanni Macetti
Gabriele Saleh
Source :
Computational Materials Discovery ISBN: 9781782629610, Computational Materials Discovery, edited by Artem R. Oganov, Gabriele Saleh, Alexander G Kvashnin, pp. 117–175. London: The Royal Society, 2018, info:cnr-pdr/source/autori:GABRIELE SALEH, DAVIDE CERESOLI, GIOVANNI MACETTI, CARLO GATTI/titolo:Chemical Bonding Investigations for Materials/titolo_volume:Computational Materials Discovery/curatori_volume:Artem R. Oganov, Gabriele Saleh, Alexander G Kvashnin/editore: /anno:2018
Publication Year :
2018
Publisher :
The Royal Society of Chemistry, 2018.

Abstract

Thorough searches for more and more performing materials or for materials with novel properties and functions require a profound understanding of their structure-property relationships. While a detailed knowledge of the structure of a material, either through experimental and/or in silico ap- proaches, is a necessary and fundamental prerequisite for its study, it should not be overlooked that the geometrical and electronic (and magnetic) structure of a material is ultimately related to its chemical bonding features. And as an obvious consequence, the material's properties are in turn de- termined by those same features. The aim of this chapter is therefore to present an overview of theories, models and techniques which have found broad applications in the study of chemical bonding in materials. Rather than offering a comprehensive list of examples from literature, our main focus is on discussing the basic tenets of such tools, along with a discussion of their physical contents and limits, so as to favor their proper use. None- theless, the chapter concludes with a number of worked examples, illus- trating in some detail the synergic use of most of the outlined approaches.

Details

ISBN :
978-1-78262-961-0
ISBNs :
9781782629610
Database :
OpenAIRE
Journal :
Computational Materials Discovery ISBN: 9781782629610, Computational Materials Discovery, edited by Artem R. Oganov, Gabriele Saleh, Alexander G Kvashnin, pp. 117–175. London: The Royal Society, 2018, info:cnr-pdr/source/autori:GABRIELE SALEH, DAVIDE CERESOLI, GIOVANNI MACETTI, CARLO GATTI/titolo:Chemical Bonding Investigations for Materials/titolo_volume:Computational Materials Discovery/curatori_volume:Artem R. Oganov, Gabriele Saleh, Alexander G Kvashnin/editore: /anno:2018
Accession number :
edsair.doi.dedup.....2c8599c239049ceaf02f0ca4c31ef45b
Full Text :
https://doi.org/10.1039/9781788010122-00117