Calculations of Phonons and Phonon Dispersion in Lifep Pnictide Superconductor

Description

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Abstract

Not too long ago(2008),a new pnictide Superconductor free from arsenic was discovered –LiFeP. It belongs to the family of the so called ‘111’ type iron Superconductor.

It has unique characteristics in its normal state which can be useful in understanding the unusual high temperature superconductivity observed in iron pnictide compounds.

In this work,we studied LiFeP from first principles. The structure was optimised,electronic structure calculations were performed yielding lattice constants that differed only 2 − 9% from experiment.

Band structure was calculated and electronic density of states showing no band gap was found. Calculations on phonon modes was also done.

From observing the phonon normal modes,the FeP plane was found to be largely decoupled from the Li atoms.

Introduction

Energy is involved in the collective motion of atoms in a material: the atoms vibrate together. This energy occurs in ‘packets’called phonons. In other words the energy is quantized and a phonon is a quantum of such energy.

One can also view phonons as a quasi particles which carry the energies of collective vibrations of atoms(much in the same way as the more familiar photons [1] that are also quasi particles which carry electromagnetic energy).

Phonons are connected with many properties of materials e.g thermal conductivity-when a solid is heated,its atoms vibrate meaning phonons are being created/destroyed and scattered.

Phonons also play an important role in elec- trical conductivity since the electrons in solids can be scattered [2] by phonons con- sequently decreasing the electrical conductivity of the material.

A strange situation has,however,been found in nature, certain materials demonstrate infinite conductiv- ity;the electrons move without scattering off of phonons despite existence of phonons in such materials.This property of such materials is called superconductivity.

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