Display Settings:


Send to:

Choose Destination
See comment in PubMed Commons below
J Phys Condens Matter. 2008 Mar 19;20(11):115203. doi: 10.1088/0953-8984/20/11/115203. Epub 2008 Feb 20.

The phase transition, and elastic and thermodynamic properties of CaS derived from first-principles calculations.

Author information

  • 1Department of Physics, Neijiang Teacher's College, Neijiang, Sichuan 641112, People's Republic of China.


First-principles calculations of the crystal structures, phase transition, and elastic properties of B1-B2 phase calcium sulfide (CaS) have been carried out with the plane-wave pseudopotential density functional theory method. The calculated values (for crystal structures and the phase transition) are in very good agreement with experimental data as well as with some of the existing model calculations. The dependence of the elastic constants c(ij), the aggregate elastic modulus, the deviation from the Cauchy relation, and the elastic anisotropy on pressure have been investigated. The normalized elastic constants c(ij)' have been introduced to investigate the elasticity of CaS in detail. Moreover, the variation of the Poisson ratio, Debye temperature, and longitudinal and transverse elastic wave velocity with pressure P up to 70 GPa at 0 K have been investigated for the first time.

PubMed Commons home

PubMed Commons

How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for IOP Publishing Ltd.
    Loading ...
    Write to the Help Desk