Nonlocal Coulomb correlations in pure and electron-doped 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Sr</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>IrO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>
: Spectral functions, Fermi surface, and pseudo-gap-like spectral weight distributions from oriented cluster dynamical mean-field theory

Martins, Cyril; Lenz, Benjamin; Perfetti, L.; Brouet, V.; Bertran, F.; Biermann, Silke

doi:10.1103/physrevmaterials.2.032001

Cited by 19 publications

(31 citation statements)

References 70 publications

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“…As can be seen from the band structure, figure 3, the position of the conduction band minimum always occurs at the M point regardless of the strain. The occurrence of the conduction minimum at M is consistent with the measured Fermi surface in the electron doped case, where an elliptical shaped Fermi surface has been seen [8].…”

Section: Strain Induced X Gcrossoversupporting

confidence: 87%

“…It has been suggested that the spin-orbital entanglement induced by the strong SOC in these structures could make these materials hosts for several unconventional features such as the Kitaev model [2,3], quantum spin Hall effect at room temperature [4], or unconventional superconductivity [5,6]. In addition, doped carriers in the spin-orbital entangled Mott insulating state in the iridates are expected to show many novel features and are also the subject of several recent studies [7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

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Electronic structure and optical properties of Sr₂IrO₄ under epitaxial strain

2019

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We study the modification of the electronic structure in the strong spin-orbit coupled Sr 2 IrO 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 densityfunctional 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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Section: Strain Induced X Gcrossoversupporting

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Electronic structure and optical properties of Sr₂IrO₄ under epitaxial strain

2019

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“…We use an effective on-site Coulomb interaction of U eff = 0.6eV as in the electron-doped case discussed in Ref. 19.…”

Section: Comparison To Dmft Calculationsmentioning

confidence: 99%

“…A value of η = 0.08 leads to good agreement with experiment, but hides some of the FS features that become apparent at small broadening only. There, as in the electron-doped case 19 , the Fermi surface is composed of two sheets due to the two different directions of antiferromagnetic fluctuations that are included via our cluster treatment.…”

Section: Comparison To Dmft Calculationsmentioning

confidence: 99%

ARPES study of orbital character, symmetry breaking, and pseudogaps in doped and pure Sr2IrO4

et al. 2019

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Sr2IrO4 is characterized by a large spin-orbit coupling, which gives rise to bands with strongly entangled spin and orbital characters, called J 1/2 and J 3/2 . We use light-polarization dependent ARPES to study directly the orbital character of these bands and fully map out their dispersion. We observe bands in very good agreement with our cluster dynamical mean-field theory calculations. We show that the J 1/2 band, the closest to the Fermi level EF , is dominated by dxz character along kx and dyz along ky. This is actually in agreement with an isotropic J 1/2 character on average, but this large orbital dependence in k-space was mostly overlooked before. It gives rise to strong modulations of the ARPES intensity that we explain and carefully take into account to compare dispersions in equivalent directions of the Brillouin zone. Although the latter dispersions look different at first, suggesting possible symmetry breakings, they are found essentially similar, once corrected for these intensity variations. In particular, the pseudogap-like features close to the X point appearing in the nearly metallic 15% Rh-doped Sr2IrO4 strongly depend on experimental conditions. We reveal that there is nevertheless an energy scale of 30meV below which spectral weight is suppressed, independent of the experimental conditions, which gives a reliable basis to analyze this behavior. We suggest it is caused by disorder.

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“…Due to these rotations of the oxygen octahedra the unit cell is doubled and the respective Brillouin zone takes only half of the size of an undistorted geometry (C). Panels (B) and (C) adopted from Martins et al [30].…”

Section: Technique: Oriented Cluster Dynamical Mean-field Theorymentioning

confidence: 99%

Spectral functions of Sr₂IrO₄: theory versus experiment

Lenz

Martins

Biermann

2019

J. Phys.: Condens. Matter

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The spin-orbit Mott insulator Sr 2 IrO 4 has attracted a lot of interest in recent years from theory and experiment due to its close connection to isostructural high-temperature copper oxide superconductors. Despite of not being superconducting its spectral features closely resemble those of the cuprates, including Fermi surface and pseudogap properties. In this article, we review and extend recent work in the theoretical description of the spectral function of pure and electron-doped Sr 2 IrO 4 based on a cluster extension of dynamical mean-field theory ("oriented-cluster DMFT") and compare it to available angle-resolved photoemission data. Current theories provide surprisingly good agreement for pure and electron-doped Sr 2 IrO 4 , both in the paramagnetic and antiferromagnetic phases. Most notably, one obtains simple explanations for the experimentally observed steep feature around the M point and the pseudo-gap-like spectral feature in electron-doped Sr 2 IrO 4 .Spectral functions of Sr 2 IrO 4 : Theory versus experiment ‡ However, it should be noted that such a one-band minimal model has been repeatedly questioned to reproduce all eminent features of cuprate physics [10,11].

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Nonlocal Coulomb correlations in pure and electron-doped Sr2IrO4 : Spectral functions, Fermi surface, and pseudo-gap-like spectral weight distributions from oriented cluster dynamical mean-field theory

Cited by 19 publications

References 70 publications

Electronic structure and optical properties of Sr₂IrO₄ under epitaxial strain

Electronic structure and optical properties of Sr₂IrO₄ under epitaxial strain

ARPES study of orbital character, symmetry breaking, and pseudogaps in doped and pure Sr2IrO4

Spectral functions of Sr₂IrO₄: theory versus experiment

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Nonlocal Coulomb correlations in pure and electron-doped Sr2IrO4 : Spectral functions, Fermi surface, and pseudo-gap-like spectral weight distributions from oriented cluster dynamical mean-field theory

Cited by 19 publications

References 70 publications

Electronic structure and optical properties of Sr2IrO4 under epitaxial strain

Electronic structure and optical properties of Sr2IrO4 under epitaxial strain

ARPES study of orbital character, symmetry breaking, and pseudogaps in doped and pure Sr2IrO4

Spectral functions of Sr2IrO4: theory versus experiment

Contact Info

Product

Resources

About

Electronic structure and optical properties of Sr₂IrO₄ under epitaxial strain

Electronic structure and optical properties of Sr₂IrO₄ under epitaxial strain

Spectral functions of Sr₂IrO₄: theory versus experiment