@Article{CL.2024.211.39,
AUTHOR = {G. Hao, H. J. Hou, S. R. Zhang, L. H. Xie},
TITLE = {Theoretical study on the elastic and thermodynamic properties of CdS},
JOURNAL = {Chalcogenide Letters},
VOLUME = {21},
YEAR = {2024},
NUMBER = {1},
PAGES = {39--51},
URL = {http://www.techscience.com/CL/v21n1/65071},
ISSN = {1584-8663},
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.},
DOI = {10.15251/CL.2024.211.39}
}