Effect of epitaxial strain on the optical properties of NaOsO3
| Autor: | Churna Bhandari, Sashi Satpathy |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Valence (chemistry)
Materials science Condensed matter physics Band gap Isotropy 02 engineering and technology General Chemistry Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Epitaxy 01 natural sciences 0104 chemical sciences Bond length Condensed Matter::Materials Science Atomic orbital Octahedron General Materials Science 0210 nano-technology |
| Zdroj: | Journal of Physics and Chemistry of Solids. 128:265-269 |
| ISSN: | 0022-3697 |
| DOI: | 10.1016/j.jpcs.2017.10.047 |
| Popis: | 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 Os O 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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