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

Bhandari, Churna; Popović, Zoran S.; Satpathy, S.

doi:10.1088/1367-2630/aaff1b

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

Journal Article · Tue Jan 01 00:00:00 EST 2019 · New Journal of Physics

DOI:https://doi.org/10.1088/1367-2630/aaff1b· OSTI ID:1493093

; Popović, Zoran S.;

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.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: FG02-00ER45818

OSTI ID:: 1493093

Alternate ID(s):: OSTI ID: 1543929

Journal Information:: New Journal of Physics, Journal Name: New Journal of Physics Vol. 21 Journal Issue: 1; ISSN 1367-2630

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 10 works

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