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Title: Electronic structure and optical properties of Sr 2IrO 4 under epitaxial strain

Abstract

We study the modification of the electronic structure in the strong spin–orbit coupled Sr 2IrO 4 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 ofmore » Ir ( p) orbitals with the Ir ( d) bands.« less

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1]
  1. Univ. of Missouri, Columbia, MO (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (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 Volume: 21; Journal Issue: 1; Journal ID: ISSN 1367-2630
Publisher:
IOP Publishing
Country of Publication:
United States
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 Sr2IrO4 under epitaxial strain. United States: N. p., 2019. Web. doi:10.1088/1367-2630/aaff1b.
Bhandari, Churna, Popović, Zoran S., & Satpathy, S. Electronic structure and optical properties of Sr2IrO4 under epitaxial strain. United States. doi:10.1088/1367-2630/aaff1b.
Bhandari, Churna, Popović, Zoran S., and Satpathy, S. Thu . "Electronic structure and optical properties of Sr2IrO4 under epitaxial strain". United States. doi:10.1088/1367-2630/aaff1b.
@article{osti_1493093,
title = {Electronic structure and optical properties of Sr2IrO4 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 States},
year = {2019},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1088/1367-2630/aaff1b

Citation Metrics:
Cited by: 1 work
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Works referenced in this record:

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965