First principle study on electronic structure of ferroelectric PbFe0.5Nb0.5O3

TL;DR

This study uses first-principles calculations to analyze the electronic structure and ferroelectric properties of PbFe0.5Nb0.5O3, revealing hybridization effects crucial for its ferroelectric behavior.

Contribution

It provides a detailed first-principles analysis of PFN's electronic structure, highlighting the hybridization responsible for its ferroelectricity.

Findings

Hybridization of Fe d - O p and Nb d - O p orbitals influences ferroelectricity.

Electronic band structure supports ferroelectric behavior.

Density of states analysis confirms hybridization effects.

Abstract

The full potential linearized augmented plane wave (FLAPW) method was used to study the crystal structure and electronic structure properties of PbFe0.5Nb0.5O3 (PFN). The optimized crystal structure, density of states, band structure and electron density distribution have been obtained to understand the ferroelectric behavior of PFN. From the density of states analysis, it is shown that there is a hybridization of Fe d - O p and Nb d - O p in ferroelectric PFN. This is consistent with the calculation of electronic band structure. This hybridization is responsible for the tendency to its ferroelectricity.