LATTICE DYNAMICS OF CHROMIUM (Cr) AND NIOBIUM (Nb): DFT AND IFCs APPROACH
Keywords:
QE, PW, PBE, MARE, MAE, IFCs, GGA, Ecutwfc, Phonon, Dispersion, Brillouin ZoneAbstract
The phonon dispersion curves of Chromium (Cr) and Niobium (Nb) have been calculated from computational approach (first principle using density functional theory) with the exchange correlation functional and analytical (IFCs technique using Born – von Kármán model) with different numbers of interacting nearest-neighbours (NN). 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 first principle (QUANTUM ESPRESSO) and analytical. It is observed that the phonon dispersion curve of Cr and Nb from IFCs calculation gave a fair agreement with experiment just like the first principle calculations.
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References
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