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

• Autorzy: Nawel Kanoun-Bouayed , Mohammed Kanoun , Souraya Goumri-Said
• 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.

Słowa kluczowe

EN

nitrides; electronic and bonding properties; elastic constants; electronic localized function

• Czasopismo: Open Physics
• Rocznik: 2011
• Tom: 9
• Numer: 1
• Strony: 205-212

Daty

wydano

2011-02-01

online

2010-09-24

Twórcy

autor

Nawel Kanoun-Bouayed

• Equipe Physique de l’état solide, LPT, Département de Physique, Faculté des Sciences, Université de Tlemcen, BP 13000, Tlemcen, Algeria

autor

Mohammed Kanoun

• 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,

autor

Souraya Goumri-Said

• Research Center in Physics of Matter and Radiation (PMR), University of Namur (FUNDP), 61 rue de Bruxelles, 5000, Namur, Belgium,

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Identyfikatory

DOI

10.2478/s11534-010-0063-3