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

2008/10/15 by V. V. Bannikov, Bannikov, V. V., I. R. Shein +4 · 1 citation
Materials Science · Physics and Astronomy · #Crystal Structures and Properties #Iron-based superconductors research #Rare-earth and actinide compounds #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.0810.2606

13 pages, 3 figures

arxiv created 2008/10/15 · arxiv updated 2009/12/01

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.

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• Band structure of tetragonal and orthorhombic fluorine-arsenide SrFeAsF as a parent phases for a new group of oxygen-free FeAs superconductors

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