Electronic structure and bond competition in the polar magnet PbVO$_3$

TL;DR

This study uses density functional theory to analyze the electronic structure of tetragonal PbVO$_3$, highlighting the interplay of Pb-O and V-O bonding and its implications for magnetoelectric properties.

Contribution

It provides a detailed analysis of the electronic structure and bonding interactions in PbVO$_3$, revealing their potential influence on magnetoelectric behavior.

Findings

Pb 6$p$ - O 2$p$ bonding is significant

V $d$ - O $p$ bonding plays a crucial role

Interplay between bonding types affects magnetoelectric potential

Abstract

Density functional electronic structure studies of tetragonal PbVO$_3$ are reported. The results show a an important role for both Pb 6$p$ - O 2$p$ and V $d$ - O $p$ bonding, with an interplay between these. This is discussed in relation to the possibility of obtaining magnetoelectric behavior.