The First-Principles Calculations On The CuI Compound

The ab initio total energy calculations, based on norm-conserving pseudopotentials and density functional theory, have been performed to investigate some structual, elastic, electronic and lattice dynamical properties of CuI in zinc blende (B3) and rock-salt (B1) structures. The calculated structura...

Full description

Saved in:
Bibliographic Details
Main Authors: Yuce, G, Colakoglu, K, Deligoz, E, Ciftci, Y O
Format: Conference Proceeding
Language:English
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The ab initio total energy calculations, based on norm-conserving pseudopotentials and density functional theory, have been performed to investigate some structual, elastic, electronic and lattice dynamical properties of CuI in zinc blende (B3) and rock-salt (B1) structures. The calculated structural parameters, elastic moduli, band structures and the phonon dispersion curves are compared with the available experimental and the other theoretical works, and generally good results obtained. We have, also, presented the pressure dependent behaviours of the elastic constants for the same compound.
ISSN:0094-243X
DOI:10.1063/1.2733415