Effect of epitaxial strain on the optical properties of NaOsO3
Abstract
We study the electronic and optical properties of NaOsO3 under epitaxial strain using first principles methods. Structural optimization shows important changes with strain in the structural parameters such as the OsO bond lengths and the octahedral rotation angles. The key change in the electronic structure is the band gap, which increases with compressive epitaxial strain and decreases with tensile strain. The computed optical absorption coefficient is more or less isotropic for the unstrained structure for light polarization along the three crystallographic directions, but for the strained structure, it is enhanced if the light polarization is along a compressed crystallographic direction due to strain. This is explained in terms of the admixture of Os (p) orbitals with the Os (d) states that form the valence and the conduction bands.
- Publication Date:
- Research Org.:
- Univ. of Missouri, Columbia, MO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1603370
- Grant/Contract Number:
- FG02-00ER45818
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics and Chemistry of Solids
- Additional Journal Information:
- Journal Volume: 128; Journal Issue: C; Journal ID: ISSN 0022-3697
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Bhandari, Churna, and Satpathy, Sashi. Effect of epitaxial strain on the optical properties of NaOsO3. United States: N. p., 2019.
Web. doi:10.1016/j.jpcs.2017.10.047.
Bhandari, Churna, & Satpathy, Sashi. Effect of epitaxial strain on the optical properties of NaOsO3. United States. https://doi.org/10.1016/j.jpcs.2017.10.047
Bhandari, Churna, and Satpathy, Sashi. Wed .
"Effect of epitaxial strain on the optical properties of NaOsO3". United States. https://doi.org/10.1016/j.jpcs.2017.10.047. https://www.osti.gov/servlets/purl/1603370.
@article{osti_1603370,
title = {Effect of epitaxial strain on the optical properties of NaOsO3},
author = {Bhandari, Churna and Satpathy, Sashi},
abstractNote = {We study the electronic and optical properties of NaOsO3 under epitaxial strain using first principles methods. Structural optimization shows important changes with strain in the structural parameters such as the OsO bond lengths and the octahedral rotation angles. The key change in the electronic structure is the band gap, which increases with compressive epitaxial strain and decreases with tensile strain. The computed optical absorption coefficient is more or less isotropic for the unstrained structure for light polarization along the three crystallographic directions, but for the strained structure, it is enhanced if the light polarization is along a compressed crystallographic direction due to strain. This is explained in terms of the admixture of Os (p) orbitals with the Os (d) states that form the valence and the conduction bands.},
doi = {10.1016/j.jpcs.2017.10.047},
journal = {Journal of Physics and Chemistry of Solids},
number = C,
volume = 128,
place = {United States},
year = {Wed May 01 00:00:00 EDT 2019},
month = {Wed May 01 00:00:00 EDT 2019}
}
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Works referencing / citing this record:
Strain induced optical properties of perovskite LaFeO 3
journal, October 2018
- Vidyarajan, N.; Alexander, L. K.
- Materials Research Express, Vol. 6, Issue 1
Electronic structure and optical properties of Sr 2 IrO 4 under epitaxial strain
journal, January 2019
- Bhandari, Churna; Popović, Zoran S.; Satpathy, S.
- New Journal of Physics, Vol. 21, Issue 1
Electronic structure and optical properties of Sr$_2$IrO$_4$ under epitaxial strain
text, January 2018
- Bhandari, Churna; Popović, Zoran S.; Satpathy, S.
- arXiv