Journal
PHYSICA B-CONDENSED MATTER
Volume 405, Issue 17, Pages 3658-3664Publisher
ELSEVIER
DOI: 10.1016/j.physb.2010.05.061
Keywords
FPLAPW calculations; Elastic properties; Quantum theory of atoms in molecules; Chemical bonding in semiconductors
Categories
Funding
- Spanish Ministerio de Innovacion y Ciencia
- European Union [CTQ2006-02976, CTQ2009-08376]
- MALTA group [CSD2007-0045]
- Spanish MEC
Ask authors/readers for more resources
Full-potential linearized augmented plane waves (FPLAPW) calculations have been used to determine the equilibrium properties and elastic constants of the chalcopyrite phase of AgGaSe2. The topological analysis of the electron density shows a clear polar bonding, with the integrated basin charges revealing a clear dominance of the covalent over the ionic character. The bonding analysis also provides a partition of the bulk modulus and compressibility into atomic contributions. Se is seen to dominate the global behavior (B=51.2 GPa), with a local bulk modulus intermediate between the values of the other two atoms: 44.8 (Ga), 51.1 (Se), and 56.6 GPa (Ag). (C) 2010 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available