Abstract
The physical properties of CdS is calculated by using the first principles pseudopotential plane wave method based on density functional theory (DFT). The calculated lattice parameters and elastic constants agree well with other theoretical values, and the crystal is determined to be structurally stable by the Born mechanical stability condition. The Debye temperature, Grüneisen parameters, heat capacity and thermal expansion coefficient of CdS under high temperature and high pressure were studied successfully by using the quasi-harmonic Debye model. The influence of pressure on thermal expansion coefficient and Debye temperature is greater than that of temperature. The heat capacity decreases with the increase of pressure. At high temperature and high pressure, the heat capacity approaches the Dulong-Petit limit.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.