ANALYTICAL AND FIRST PRINCIPLE CALCULATIONS OF THE LATTICE DYNAMICS OF CAESIUM (Cs) AND TUNGSTEN (W)
Keywords:
Born – von Kármán, Dynamical Matrix, Force Constants, Interatomic, Phonon, Bcc MetalsAbstract
The phonon dispersion curves of Cs and W have been calculated from analytical (IFCs technique using Born – von Kármán model) with different numbers of interacting nearest-neighbours (NN) and computational approach (first principle using density functional theory) with the exchange correlation functionals. The different branches of the phonon band structure follow from the Eigen values after diagonalizing the dynamical matrix. The phonon frequencies in the first Brillouin zone were calculated along the directions of high symmetry, ???? → ????, ???? → ????, ???? → ???? and ???? → ????. Obtain also are the thermodynamic properties from IFCs and first principle. It is observed that the phonon dispersion curve of Cs and W just like the first principle calculations, the IFCs calculation also gave a good agreement with experiment.
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References
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