Electronic band structures and intra-atomic interactions in layered quaternary oxyarsenides LaZnAsO and YZnAsO

TL;DR

This study uses first-principle calculations to analyze the electronic structures and chemical bonding in layered quaternary oxyarsenides LaZnAsO and YZnAsO, revealing their semiconducting nature and bonding characteristics.

Contribution

It provides detailed electronic and bonding insights into LaZnAsO and YZnAsO, expanding understanding of their properties compared to related superconducting phases.

Findings

LaZnAsO and YZnAsO are direct-gap semiconductors with gaps of 0.65-1.30 eV.

Chemical bonding features are characterized and compared with LaFeAsO.

The compounds exhibit specific electronic and structural properties relevant to their potential applications.

Abstract

First-principle FLAPW-GGA band structure calculations are employed to obtain the structural, electronic properties and chemical bonding picture for two related layered phases, namely, quaternary oxyarsenides LaZnAsO and YZnAsO. These compounds are found to be direct-transition type semiconductors with the GGA gaps of about 0.65-1.30 eV. The peculiarities of chemical bonding in these phases are investigated and discussed in comparison with quaternary oxyarsenide LaFeAsO - a basic phase for the newly discovered 26-52K superconductors.