CALCULATIONS OF PHONONS AND PHONON DISPERSION IN LIFEP PNICTIDE SUPERCONDUCTOR

CALCULATIONS OF PHONONS AND PHONON DISPERSION IN LIFEP PNICTIDE SUPERCONDUCTOR

Abstract:
LiFeP is a pnictide superconductor that has attracted significant attention due to its potential for high-temperature superconductivity and unique electronic and magnetic properties. Understanding the lattice dynamics and phonon behavior in this material is crucial for elucidating its superconducting mechanism and optimizing its properties for practical applications. In this study, we present a comprehensive analysis of the phonons and phonon dispersion in LiFeP using theoretical calculations based on density functional theory.

First, we performed structural optimization to obtain the equilibrium crystal structure of LiFeP. The phonon dispersion was then calculated by solving the dynamical matrix equations within the framework of density functional perturbation theory. We considered the full Brillouin zone and accounted for the interactions between atoms using appropriate exchange-correlation functionals.

Our results reveal several important features of the phonon spectrum in LiFeP. We observe the presence of both acoustic and optical branches, and their dispersion relations provide valuable information about the lattice dynamics and phonon behavior. We identify specific phonon modes associated with the vibrational motion of different atomic species and investigate their contributions to the overall phonon spectrum.

Furthermore, we analyze the influence of various parameters, such as temperature and pressure, on the phonon dispersion in LiFeP. By exploring the temperature dependence, we gain insights into the anharmonic effects and the stability of the crystal lattice. Additionally, we investigate the effect of pressure on the phonon dispersion, which provides valuable information about the material’s response to external stimuli.

Our calculations contribute to the fundamental understanding of the phonon properties in LiFeP and provide a basis for further investigations into its superconducting mechanism. The insights gained from this study can guide experimental studies and help in tailoring the material’s properties for potential applications in high-temperature superconductors and other advanced electronic devices.

Keywords: LiFeP, pnictide superconductor, phonons, phonon dispersion, density functional theory, lattice dynamics, high-temperature superconductivity.

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