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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

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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
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-010-0063-3
Identifiers
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