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

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 » with the Ir (d) bands.« less

Authors:

; Popović, Zoran S.;

Publication Date:: Tue Jan 01 00:00:00 EST 2019

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:: Journal Article: 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.

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                    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

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                    Bhandari, Churna, Popović, Zoran S., and Satpathy, S. 2019.  
        "Electronic structure and optical properties of Sr 2 IrO 4 under epitaxial strain".  United Kingdom.  https://doi.org/10.1088/1367-2630/aaff1b.

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@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},

  url          = {https://www.osti.gov/biblio/1493093},
  journal      = {New Journal of Physics},

  issn         = {1367-2630},

  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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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 referenced in this record:

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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
https://doi.org/10.1002/adma.201904508

Two dimensional electron gas in the $\delta$ -doped iridates with strong spin–orbit coupling: La$_\delta$ Sr ₂ IrO ₄
journal, July 2019

Bhandari, Churna; Satpathy, S.
Journal of Physics: Condensed Matter, Vol. 31, Issue 43
https://doi.org/10.1088/1361-648x/ab2f3f

Figures / Tables found in this record:

Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

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Similar Records

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

Abstract

Citation Formats

Figures / Tables:

Spin liquids in frustrated magnets journal, March 2010

Anisotropic electronic properties of a -axis-oriented Sr 2 IrO 4 epitaxial thin-films journal, September 2013

Tuning electronic structure via epitaxial strain in Sr 2 IrO 4 thin films journal, April 2013

Hallmarks of the Mott-metal crossover in the hole-doped pseudospin-1/2 Mott insulator Sr2IrO4 journal, April 2016

Excitonic quasiparticles in a spin–orbit Mott insulator journal, July 2014

Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons journal, August 1967

Effect of epitaxial strain on the optical properties of NaOsO3 journal, May 2019

A local exchange-correlation potential for the spin polarized case. i journal, July 1972

Substrate-tuning of correlated spin-orbit oxides revealed by optical conductivity calculations journal, June 2016

Novel J eff = 1 / 2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr 2 IrO 4 journal, August 2008

Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models journal, January 2009

Quantum Spin Hall Effect in a Transition Metal Oxide Na 2 IrO 3 journal, June 2009

Twisted Hubbard Model for Sr 2 IrO 4 : Magnetism and Possible High Temperature Superconductivity journal, March 2011

Monte Carlo Study of an Unconventional Superconducting Phase in Iridium Oxide J eff = 1 / 2 Mott Insulators Induced by Carrier Doping journal, January 2013

Stability of the antiferromagnetic state in the electron doped iridates journal, May 2018

Nonlocal Coulomb correlations in pure and electron-doped Sr 2 IrO 4 : Spectral functions, Fermi surface, and pseudo-gap-like spectral weight distributions from oriented cluster dynamical mean-field theory journal, March 2018

Charge partitioning and anomalous hole doping in Rh-doped Sr 2 IrO 4 journal, February 2017

Epitaxy-distorted spin-orbit Mott insulator in Sr 2 IrO 4 thin films journal, February 2013

Tuning Magnetic Coupling in Sr 2 IrO 4 Thin Films with Epitaxial Strain journal, April 2014

Effective J = 1 / 2 Insulating State in Ruddlesden-Popper Iridates: An LDA + DMFT Study journal, December 2013

Noncollinear versus collinear description of the Ir-based one- t 2 g -hole perovskite-related compounds: SrIrO 3 and Sr 2 IrO 4 journal, October 2015

Structural and magnetic studies of Sr 2 IrO 4 journal, April 1994

Fusion of the LAPW and LMTO methods: The augmented plane wave plus muffin-tin orbital method journal, March 2010

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

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

Spin-orbital entangled two-dimensional electron gas at the LaAlO 3 / Sr 2 IrO 4 interface journal, July 2018

Relativistic G W +BSE study of the optical properties of Ruddlesden-Popper iridates journal, July 2018

Pressure Tuning of the Spin-Orbit Coupled Ground State in Sr 2 IrO 4 journal, July 2012

Spin and Orbital Contributions to Magnetically Ordered Moments in 5 d Layered Perovskite Sr 2 IrO 4 journal, January 2014

Dimensionality-strain phase diagram of strontium iridates journal, March 2017

Weak ferromagnetism, metal-to-nonmetal transition, and negative differential resistivity in single-crystal Sr 2 IrO 4 journal, May 1998

Electronic structure calculations of solids using the WIEN2k package for material sciences journal, August 2002

Effect of structural distortion on the electronic band structure of NaOsO 3 studied within density functional theory and a three-orbital model journal, April 2018

Magnetic excitations in a three-orbital model for the strongly spin-orbit coupled iridates: Effect of mixing between the J = 1 2 and 3 2 sectors journal, March 2017

The J eff = 1/2 Antiferromagnet Sr 2 IrO 4 : A Golden Avenue toward New Physics and Functions journal, October 2019

Two dimensional electron gas in the $\delta$ -doped iridates with strong spin–orbit coupling: La$_\delta$ Sr 2 IrO 4 journal, July 2019

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

Spin liquids in frustrated magnets
journal, March 2010

Anisotropic electronic properties of a -axis-oriented Sr ₂ IrO ₄ epitaxial thin-films
journal, September 2013

Tuning electronic structure via epitaxial strain in Sr ₂ IrO ₄ thin films
journal, April 2013

Hallmarks of the Mott-metal crossover in the hole-doped pseudospin-1/2 Mott insulator Sr2IrO4
journal, April 2016

Excitonic quasiparticles in a spin–orbit Mott insulator
journal, July 2014

Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons
journal, August 1967

Effect of epitaxial strain on the optical properties of NaOsO3
journal, May 2019

A local exchange-correlation potential for the spin polarized case. i
journal, July 1972

Substrate-tuning of correlated spin-orbit oxides revealed by optical conductivity calculations
journal, June 2016

Novel $J_{eff} = 1 / 2$ Mott State Induced by Relativistic Spin-Orbit Coupling in ${Sr}_{2} {IrO}_{4}$
journal, August 2008

Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models
journal, January 2009

Quantum Spin Hall Effect in a Transition Metal Oxide ${Na}_{2} {IrO}_{3}$
journal, June 2009

Twisted Hubbard Model for ${Sr}_{2} {IrO}_{4}$ : Magnetism and Possible High Temperature Superconductivity
journal, March 2011

Monte Carlo Study of an Unconventional Superconducting Phase in Iridium Oxide $J_{eff} = 1 / 2$ Mott Insulators Induced by Carrier Doping
journal, January 2013

Stability of the antiferromagnetic state in the electron doped iridates
journal, May 2018

Nonlocal Coulomb correlations in pure and electron-doped ${Sr}_{2} {IrO}_{4}$ : Spectral functions, Fermi surface, and pseudo-gap-like spectral weight distributions from oriented cluster dynamical mean-field theory
journal, March 2018

Charge partitioning and anomalous hole doping in Rh-doped ${Sr}_{2} {IrO}_{4}$
journal, February 2017

Epitaxy-distorted spin-orbit Mott insulator in Sr $_{2}$ IrO $_{4}$ thin films
journal, February 2013

Tuning Magnetic Coupling in ${Sr}_{2} {IrO}_{4}$ Thin Films with Epitaxial Strain
journal, April 2014

Effective $J = 1 / 2$ Insulating State in Ruddlesden-Popper Iridates: An $LDA + DMFT$ Study
journal, December 2013

Noncollinear versus collinear description of the Ir-based one- $t_{2 g}$ -hole perovskite-related compounds: ${SrIrO}_{3}$ and ${Sr}_{2} {IrO}_{4}$
journal, October 2015

Structural and magnetic studies of ${Sr}_{2}$ ${IrO}_{4}$
journal, April 1994

Fusion of the LAPW and LMTO methods: The augmented plane wave plus muffin-tin orbital method
journal, March 2010

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

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

Spin-orbital entangled two-dimensional electron gas at the ${LaAlO}_{3} / {Sr}_{2} {IrO}_{4}$ interface
journal, July 2018

Relativistic $G W$ +BSE study of the optical properties of Ruddlesden-Popper iridates
journal, July 2018

Pressure Tuning of the Spin-Orbit Coupled Ground State in ${Sr}_{2} {IrO}_{4}$
journal, July 2012

Spin and Orbital Contributions to Magnetically Ordered Moments in $5 d$ Layered Perovskite $Sr_{2} IrO_{4}$
journal, January 2014

Dimensionality-strain phase diagram of strontium iridates
journal, March 2017

Weak ferromagnetism, metal-to-nonmetal transition, and negative differential resistivity in single-crystal ${Sr}_{2} {IrO}_{4}$
journal, May 1998

Electronic structure calculations of solids using the WIEN2k package for material sciences
journal, August 2002

Effect of structural distortion on the electronic band structure of ${NaOsO}_{3}$ studied within density functional theory and a three-orbital model
journal, April 2018

Magnetic excitations in a three-orbital model for the strongly spin-orbit coupled iridates: Effect of mixing between the $J = \frac{1}{2}$ and $\frac{3}{2}$ sectors
journal, March 2017

The J _eff = 1/2 Antiferromagnet Sr ₂ IrO ₄ : A Golden Avenue toward New Physics and Functions
journal, October 2019

Two dimensional electron gas in the $\delta$ -doped iridates with strong spin–orbit coupling: La$_\delta$ Sr ₂ IrO ₄
journal, July 2019