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Multiband optical absorption controlled by lattice strain in thin-film LaCrO3
Peter V Sushko1, Liang Qiao2, Mark Bowden2
1Department of Physics & Astronomy and the London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom.
Physical Review Letters
|August 29, 2014
Summary
This study clarifies the optical properties of strained LaCrO3, identifying key electronic transitions and resolving long-standing questions about its band gap. These findings advance understanding of antiferromagnetic materials.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Solid-State Chemistry
Background:
- LaCrO3 is a G-type antiferromagnetic material with debated optical properties.
- Understanding its band gap and optical absorption spectrum is crucial for potential applications.
Purpose of the Study:
- To experimentally and theoretically resolve the long-standing debate on the band gap magnitude and optical absorption spectrum of LaCrO3.
- To elucidate the nature of optical transitions in the visible-to-ultraviolet range.
Main Methods:
- Experimental measurements of optical transitions.
- Ab initio modeling using time-dependent density functional theory (TD-DFT).
- Inclusion of thermal disorder effects to simulate realistic conditions.
Main Results:
- Resolved the debate on the band gap and optical absorption spectrum of LaCrO3 up to ~5 eV.
- Identified four prominent low-energy absorption features attributed to specific electronic transitions: intra-Cr t(2g)-e(g), inter-Cr t(2g)-t(2g), and interion O 2p-Cr 3d.
- Demonstrated that lattice strain significantly influences the excitation energies of interion transitions.
Conclusions:
- The study provides a definitive explanation for the optical transitions in LaCrO3.
- Findings highlight the significant impact of lattice strain on the electronic structure and optical properties of antiferromagnetic materials.
- This work advances the understanding of LaCrO3, paving the way for its tailored applications.
