LATTICE DYNAMICS OF CHROMIUM (Cr) AND NIOBIUM (Nb): DFT AND IFCs APPROACH

Authors

  • G.O. Okocha Department of Science Laboratory Technology, School of Applied Sciences and Technology, Auchi Polytechnic, Auchi. Author
  • S. I. Otobo Department of Basic Science, School of General Studies, Auchi Polytechnic, Auchi Author
  • O. Alebu Department of Science Laboratory Technology, School of Applied Sciences and Technology, Auchi Polytechnic, Auchi. Author

Keywords:

QE, PW, PBE, MARE, MAE, IFCs, GGA, Ecutwfc, Phonon, Dispersion, Brillouin Zone

Abstract

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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Published

2022-12-01

How to Cite

LATTICE DYNAMICS OF CHROMIUM (Cr) AND NIOBIUM (Nb): DFT AND IFCs APPROACH. (2022). The Transactions of the Nigerian Association of Mathematical Physics, 18, 21 – 36. https://nampjournals.org.ng/index.php/tnamp/article/view/155

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