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2011 | 9 | 1 | 205-212
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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.
Wydawca
Czasopismo
Rocznik
Tom
9
Numer
1
Strony
205-212
Opis fizyczny
Daty
wydano
2011-02-01
online
2010-09-24
Twórcy
  • 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 , mohammed-benali.kanoun@fundp.ac.be
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11534-010-0063-3
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