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First Principles Study of Phonon Dispersion Curved for Yttrium Nitride

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Yurdasan N., Gulebaglan S., Akyuz G.
Acta Physica Polonica A
|
2013
|
vol. 123
|
issue 2
317-319
EN
We present first-principles calculations of the structural and lattice-dynamical properties for cubic yttrium nitride. The ground state properties, such as the lattice constant and the bulk modulus, are calculated using a plane wave pseudopotential method within density functional theory. A linear-response approach to density functional theory is used to derive the phonon frequencies. In this work, we present plane-wave pseudopotential calculations within density functional theory and calculate the phonon frequencies for high symmetry points.
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