| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1561638 | Computational Materials Science | 2012 | 5 Pages |
We present the results of the lattice dynamical calculations for CdTe, HgTe and their ternary alloy CdxHg1−xTe in the framework of three-body shell model. This model incorporates the effect of the short-range repulsive interactions up to and including the second nearest neighbors, in addition to the long-range Coulombic interactions in the framework of the rigid-shell model with both the ions are polarizable. The application of the present model has been made to calculate the phonon dispersion relations, phonon density of states and Debye characteristic temperatures for CdTe, HgTe and its ternary alloy CdxHg1−xTe are plotted along with their available experimental results. We find an overall good agreement with the experimental results. The comparison of the theoretical results with the available experimental results has been made and good agreement is observed.
► Three-body shell model is used to calculate the lattice dynamical properties of HgTe, CdTe and ternary alloy CdxHg1−xTe. ► For the first time the phonon dispersion relations of CdxHg1−xTe is calculated. ► Two-mode behavior is also calculated using three-body shell model.
