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Number of results

Journal

2011 | 9 | 1 | 205-212

Article title

Structural stability, elastic constants, bonding characteristics and thermal properties of zincblende, rocksalt and fluorite phases in copper nitrides: plane-wave pseudo-potential ab initio calculations

Content

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Languages of publication

EN

Abstracts

EN
We report plane-wave pseudo-potential ab initio calculations using density functional theory in order to investigate the structural parameters, elastic constants, bonding properties and polycrystalline parameters of copper nitrides in zincblende, rocksalt and fluorite structures. Total and partial densities of states indicate a metallic character of these copper nitrides. We estimate bond strengths and types of atomic bonds using Mulliken charge density population analysis and by calculating the electronic localized function. These results reveal the coexistence of covalent, ionic, and metallic bonding.

Publisher

Journal

Year

Volume

9

Issue

1

Pages

205-212

Physical description

Dates

published
1 - 2 - 2011
online
24 - 9 - 2010

Contributors

  • Equipe Physique de l’état solide, LPT, Département de Physique, Faculté des Sciences, Université de Tlemcen, BP 13000, Tlemcen, Algeria
  • Laboratoire de Chimie Théorique, Unité de Chimie-Physique Théorique et Structurale, Facultés Universitaires Notre-Dame de la paix (FUNDP), 61 Rue de Bruxelles, B-5000, Namur, Belgium
  • Research Center in Physics of Matter and Radiation (PMR), University of Namur (FUNDP), 61 rue de Bruxelles, 5000, Namur, Belgium

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Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_s11534-010-0063-3
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