Ab initio investigation on the elastic, dynamical and thermodynamic properties of LiCl

The present work reports a study of the structural, elastic, dynamical and thermodynamic properties of rock salt (RS) LiCl within density functional theory. It is found that the lattice constant and elastic constants are in very good agreement with the other calculations or experimental values. The...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2013-11, Vol.428, p.5-9
Main Authors: Hou, H.J., Kong, F.J., Yang, J.W., Wan, S.Q., Yang, S.X.
Format: Article
Language:English
Subjects:
Brillouin zone
Condensed matter
Condensed matter: structure, mechanical and thermal properties
Density
Dispersions
Dynamical
Elastic
Elastic constants
Elasticity, elastic constants
Exact sciences and technology
Lattice dynamics
LiCl
Mathematical analysis
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
Phonon states and bands, normal modes, and phonon dispersion
Phonons
Phonons and vibrations in crystal lattices
Physics
Structural
Thermal properties of condensed matter
Thermal properties of crystalline solids
Thermodynamic
Thermodynamic properties
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Summary:The present work reports a study of the structural, elastic, dynamical and thermodynamic properties of rock salt (RS) LiCl within density functional theory. It is found that the lattice constant and elastic constants are in very good agreement with the other calculations or experimental values. The phonon dispersion curve along several high symmetry lines at the Brillouin zone (BZ) is determined using density functional perturbation theory (DFPT), and the phonon frequencies at the Γ point of the Brillouin zone are in reasonable agreement with previous calculations and experimental values. We also calculate the thermodynamic functions based on phonon density of states.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2013.07.003