| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1810143 | Physica B: Condensed Matter | 2013 | 8 Pages |
Abstract
The structural, elastic and thermodynamic properties of chalcopyrite CdGeAs2 were investigated using the pseudopotential plane wave within the local density approximation. The calculated lattice parameters agree well with experimental and previous theoretical works. Based on the elastic constants and their related parameters, the crystal mechanical stability has been discussed. Moreover the pressure and temperature dependences of the lattice parameters, bulk modulus, Debye temperature, Grüneisen parameter, entropy, volume thermal expansion coefficient and specific heat capacities were predicted using the quasi-harmonic Debye model.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Y. Yu, B.J. Zhao, S.F. Zhu, T. Gao, H.J. Hou, Z.Y. He,