The First-Principles Calculations On The CuI Compound

Details The First-Principles Calculations On The CuI Compound The First-Principles Calculations On The CuI Compound

Apr 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007aipc..899..674y&link_type=abstract

SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP Conference Proceedings, Volume 899, pp. 674-674 (2007).

Other

Elasticity, Elastic Constants, Density Functional Theory, Local Density Approximation, Gradient And Other Corrections, Phonon States And Bands, Normal Modes, And Phonon Dispersion

Scientific paper

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.

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