DFT Investigations on Structural, Electronic and Vibrational Properties of LuN Under High Pressure
Öz
In this study, the structural, electronic and lattice dynamics properties of cubic lutetium nitride (LuN) compound in the rocksalt structure have been investigated based on the Density Functional Theory with the Generalized Gradient Approximation. The structural properties, such as lattice constants, bulk modulus and bulk modulus derivative are in good agreement with literature. The phonon dispersion curves along high symmetry directions under various pressures were performed according to the Linear Response Approach of Density Functional Theory. Obtained positive phonon dispersion curves suggest that all studied materilas are stable. Moreover, the optical phonon band gap was found to be enhanced with increasing pressure. Accordingly, LuN is predicted to be a promising material for optoelectronic applications. This research is expected to shed light on many future works.
Anahtar Kelimeler
Methods of electronic structure calculations, Density functional theory, Phonon states and bands
Kaynakça
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