Electronic structure and optical properties of Sr 2 IrO 4 under epitaxial strain
Abstract
We study the modification of the electronic structure in the strong spin–orbit coupled Sr2IrO4 by epitaxial strain using density-functional methods. Structural optimization shows that strain changes the internal structural parameters such as the Ir–O–Ir bond angle, which has an important effect on the band structure. An interesting prediction is the Γ-X crossover of the valence band maximum with strain, while the conduction minimum at M remains unchanged. This in turn suggests strong strain dependence of the transport properties for the hole-doped system, but not when the system is electron doped. Taking the measured value of the Γ-X separation for the unstrained case, we predict the Γ-X crossover of the valence band maximum to occur for the tensile epitaxial strain e xx ≈ 3%. A minimal tight-binding model within the J eff = 1/2 subspace is developed to describe the main features of the band structure. The optical absorption spectra under epitaxial strain are computed using density-functional theory, which explains the observed anisotropy in the optical spectra with the polarization of the incident light. We show that the optical transitions between the Ir (d) states, which are dipole forbidden, can be explained in terms of the admixture of Ir (p) orbitalsmore »
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of Missouri, Columbia, MO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1493093
- Alternate Identifier(s):
- OSTI ID: 1543929
- Grant/Contract Number:
- FG02-00ER45818
- Resource Type:
- Published Article
- Journal Name:
- New Journal of Physics
- Additional Journal Information:
- Journal Name: New Journal of Physics Journal Volume: 21 Journal Issue: 1; Journal ID: ISSN 1367-2630
- Publisher:
- IOP Publishing
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; Physics; epitaxial strain; iridates; spin–orbit; electronic structure; Γ–X crossover; optical anisotropy
Citation Formats
Bhandari, Churna, Popović, Zoran S., and Satpathy, S. Electronic structure and optical properties of Sr 2 IrO 4 under epitaxial strain. United Kingdom: N. p., 2019.
Web. doi:10.1088/1367-2630/aaff1b.
Bhandari, Churna, Popović, Zoran S., & Satpathy, S. Electronic structure and optical properties of Sr 2 IrO 4 under epitaxial strain. United Kingdom. https://doi.org/10.1088/1367-2630/aaff1b
Bhandari, Churna, Popović, Zoran S., and Satpathy, S. Tue .
"Electronic structure and optical properties of Sr 2 IrO 4 under epitaxial strain". United Kingdom. https://doi.org/10.1088/1367-2630/aaff1b.
@article{osti_1493093,
title = {Electronic structure and optical properties of Sr 2 IrO 4 under epitaxial strain},
author = {Bhandari, Churna and Popović, Zoran S. and Satpathy, S.},
abstractNote = {We study the modification of the electronic structure in the strong spin–orbit coupled Sr2IrO4 by epitaxial strain using density-functional methods. Structural optimization shows that strain changes the internal structural parameters such as the Ir–O–Ir bond angle, which has an important effect on the band structure. An interesting prediction is the Γ-X crossover of the valence band maximum with strain, while the conduction minimum at M remains unchanged. This in turn suggests strong strain dependence of the transport properties for the hole-doped system, but not when the system is electron doped. Taking the measured value of the Γ-X separation for the unstrained case, we predict the Γ-X crossover of the valence band maximum to occur for the tensile epitaxial strain e xx ≈ 3%. A minimal tight-binding model within the J eff = 1/2 subspace is developed to describe the main features of the band structure. The optical absorption spectra under epitaxial strain are computed using density-functional theory, which explains the observed anisotropy in the optical spectra with the polarization of the incident light. We show that the optical transitions between the Ir (d) states, which are dipole forbidden, can be explained in terms of the admixture of Ir (p) orbitals with the Ir (d) bands.},
doi = {10.1088/1367-2630/aaff1b},
journal = {New Journal of Physics},
number = 1,
volume = 21,
place = {United Kingdom},
year = {Tue Jan 01 00:00:00 EST 2019},
month = {Tue Jan 01 00:00:00 EST 2019}
}
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https://doi.org/10.1088/1367-2630/aaff1b
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Cited by: 10 works
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Figures / Tables:
Figure 1: Crystal structure of Sr2IrO4 (left) and the IrO2 atom positions on the ab-plane (right) indicating the staggered octahedral rotations on the two sublattices. Along the $c$-axis, the rotations follow a certain pattern.
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Works referencing / citing this record:
The J eff = 1/2 Antiferromagnet Sr 2 IrO 4 : A Golden Avenue toward New Physics and Functions
journal, October 2019
- Lu, Chengliang; Liu, Jun‐Ming
- Advanced Materials
Two dimensional electron gas in the $\delta$ -doped iridates with strong spin–orbit coupling: La$_\delta$ Sr 2 IrO 4
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Figures / Tables found in this record:
Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.