Effect of epitaxial strain on the optical properties of NaOsO3

Bhandari, Churna; Satpathy, Sashi

doi:10.1016/j.jpcs.2017.10.047

Title: Effect of epitaxial strain on the optical properties of NaOsO₃

Journal Article · Wed May 01 00:00:00 EDT 2019 · Journal of Physics and Chemistry of Solids

DOI:https://doi.org/10.1016/j.jpcs.2017.10.047· OSTI ID:1603370

Bhandari, Churna ^[1];

^[1]

Univ. of Missouri, Columbia, MO (United States)

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.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: FG02-00ER45818

OSTI ID:: 1603370

Journal Information:: Journal of Physics and Chemistry of Solids, Vol. 128, Issue C; ISSN 0022-3697

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 2 works

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References (16)

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Cited By (3)

Strain induced optical properties of perovskite LaFeO ₃ Vidyarajan, N.; Alexander, L. K. Materials Research Express, Vol. 6, Issue 1 https://doi.org/10.1088/2053-1591/aae857	journal	October 2018
Electronic structure and optical properties of Sr ₂ IrO ₄ under epitaxial strain Bhandari, Churna; Popović, Zoran S.; Satpathy, S. New Journal of Physics, Vol. 21, Issue 1 https://doi.org/10.1088/1367-2630/aaff1b	journal	January 2019
Electronic structure and optical properties of Sr$_2$IrO$_4$ under epitaxial strain Bhandari, Churna; Popović, Zoran S.; Satpathy, S. arXiv https://doi.org/10.48550/arxiv.1802.09719	text	January 2018

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