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First-principles calculation of spin and orbital contributions to magnetically ordered moments in Sr2IrO4

Journal Article · · Physical Review B
 [1];  [2];  [2];  [3];  [4];  [2];  [3]
  1. Northeastern Univ., Boston, MA (United States); OSTI
  2. Tulane Univ., New Orleans, LA (United States)
  3. Northeastern Univ., Boston, MA (United States)
  4. LUT University, Lappeenranta (Finland); Northeastern Univ., Boston, MA (United States)
+ Show Author Affiliations

Here, we show how an accurate first-principles treatment of the canted-anti-ferromagnetic ground state of Sr2IrO4, a prototypical 5d correlated spin-orbit coupled material, can be obtained without invoking any free parameters, such as the Hubbard $$\textit{U}$$ or tuning the spin-orbit coupling strength. Our theoretically predicted iridium magnetic moment of 0.250$$μ_B$$, canted by 12.6° off the $$\textit{a}$$ axis, is in accord with experimental results. By resolving the magnetic moments into their spin and orbital components, we show that our theoretically obtained variation of the magnetic scattering amplitude $$\langle M_m \rangle$$ as a function of the polarization angle is consistent with recent nonresonant magnetic x-ray scattering measurements. The computed value of the band gap (55 meV) is also in line with the corresponding experimental values. A comparison of the band structure to that of the cuprates suggests the presence of incommensurate charge-density wave phases in Sr2IrO4.

Research Organization:
Northeastern Univ., Boston, MA (United States); Louisiana State Univ., Baton Rouge, LA (United States); Temple Univ., Philadelphia, PA (United States); Univ. of California, Oakland, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
FG02-07ER46352; SC0012432; SC0012575; AC02-05CH11231
OSTI ID:
1800450
Alternate ID(s):
OSTI ID: 1616210
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 15 Vol. 101; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (88)

Heavy-fermion systems journal November 2000
Realistic investigations of correlated electron systems with LDA + DMFT journal September 2006
Neutron Powder Diffraction Study of the Crystal Structures of Sr2RuO4 and Sr2IrO4 at Room Temperature and at 10 K journal October 1994
Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers journal June 2015
Spectroscopic evidence for negative electronic compressibility in a quasi-three-dimensional spin–orbit correlated metal journal April 2015
Evidence of an odd-parity hidden order in a spin–orbit coupled correlated iridate journal October 2015
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal May 2021
Quantum transport characteristics of heavily doped bismuth selenide nanoribbons journal January 2019
An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors journal March 2018
Fermi Arcs vs. Fermi Pockets in Electron-doped Perovskite Iridates journal February 2015
Entropic Origin of Pseudogap Physics and a Mott-Slater Transition in Cuprates journal March 2017
Spin orientations of the spin-half Ir 4+ ions in Sr 3 NiIrO 6 , Sr 2 IrO 4 , and Na 2 IrO 3 : Density functional, perturbation theory, and Madelung potential analyses journal March 2016
Structure, magnetism, and transport properties for Ca doping in Sr 2 IrO 4 journal May 2017
Competing stripe and magnetic phases in the cuprates from first principles journal December 2019
Mean-field solution of the Hubbard model: the magnetic phase diagram journal April 2014
Transport and thermal properties of weakly ferromagnetic Sr 2 IrO 4 journal August 2006
Magnetic symmetries in neutron and resonant x-ray Bragg diffraction patterns of four iridium oxides journal November 2012
Basics of Resonant Elastic X-ray Scattering theory journal May 2014
Inhomogeneous Electron Gas journal November 1964
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Mott gapping in 3 d A B O 3 perovskites without Mott-Hubbard interelectronic repulsion energy U journal July 2019
Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional journal July 2019
Polarization dependence of magnetic x-ray scattering journal February 1988
Ab initio molecular dynamics for open-shell transition metals journal November 1993
Structural and magnetic studies of Sr 2 IrO 4 journal April 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations journal November 2004
One-band tight-binding model parametrization of the high- T c cuprates including the effect of k z dispersion journal August 2005
Screened Coulomb interaction in the maximally localized Wannier basis journal February 2008
Temperature dependence of the electronic structure of the J eff = 1 2 Mott insulator Sr 2 IrO 4 studied by optical spectroscopy journal November 2009
Lattice-driven magnetoresistivity and metal-insulator transition in single-layered iridates journal September 2011
Magnetic and crystal structures of Sr 2 IrO 4 : A neutron diffraction study journal April 2013
Neutron scattering study of correlated phase behavior in Sr 2 IrO 4 journal April 2013
Nanoscale phase separation in deeply underdoped Bi 2 Sr 2 CuO 6 + δ and Ca 2 CuO 2 Cl 2 journal April 2015
Evidence for ordered magnetic moments at oxygen sites in antiferromagnetic Sr 2 IrO 4 and Sr 3 Ir 2 O 7 journal April 2015
Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr 2 IrO 4 by magnetically constrained noncollinear DFT journal August 2015
Influence of electron doping on the ground state of ( Sr 1 − x La x ) 2 IrO 4 journal August 2015
Structure symmetry determination and magnetic evolution in Sr 2 Ir 1 − x Rh x O 4 journal November 2015
Optical anisotropy of the J eff = 1 / 2 Mott insulator Sr 2 IrO 4 journal July 2016
Magnetic ground state of Sr 2 IrO 4 and implications for second-harmonic generation journal August 2016
Model analysis of magnetic susceptibility of Sr 2 IrO 4 : A two-dimensional J eff = 1 2 Heisenberg system with competing interlayer couplings journal December 2016
Magnetic properties of bilayer Sr 3 Ir 2 O 7 : Role of epitaxial strain and oxygen vacancies journal January 2017
Long-range interactions in the effective low-energy Hamiltonian of Sr 2 IrO 4 : A core-to-core resonant inelastic x-ray scattering study journal May 2017
Pseudogap and electronic structure of electron-doped Sr 2 IrO 4 journal April 2018
Mott transition and collective charge pinning in electron doped Sr 2 IrO 4 journal July 2018
Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description journal September 2018
Oxygen states in La- and Rh-doped Sr 2 IrO 4 probed by angle-resolved photoemission and O K -edge resonant inelastic x-ray scattering journal January 2019
Enhancing the efficiency of density functionals with an improved iso-orbital indicator journal January 2019
Pseudospin-lattice coupling in the spin-orbit Mott insulator Sr 2 IrO 4 journal February 2019
Novel J eff = 1 / 2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr 2 IrO 4 journal August 2008
Cluster Dynamical Mean Field Theory of the Mott Transition journal October 2008
Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models journal January 2009
Twisted Hubbard Model for Sr 2 IrO 4 : Magnetism and Possible High Temperature Superconductivity journal March 2011
Reduced Effective Spin-Orbital Degeneracy and Spin-Orbital Ordering in Paramagnetic Transition-Metal Oxides: Sr 2 IrO 4 versus Sr 2 RhO 4 journal December 2011
Ab initio Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in Sr 2 IrO 4 and Ba 2 IrO 4 journal February 2012
Pressure Tuning of the Spin-Orbit Coupled Ground State in Sr 2 IrO 4 journal July 2012
Effective J = 1 / 2 Insulating State in Ruddlesden-Popper Iridates: An LDA + DMFT Study journal December 2013
Spin and Orbital Contributions to Magnetically Ordered Moments in 5 d Layered Perovskite Sr 2 IrO 4 journal January 2014
Resonant X-Ray Scattering and the j eff = 1 / 2 Electronic Ground State in Iridate Perovskites journal January 2014
Structural Distortion-Induced Magnetoelastic Locking in Sr 2 IrO 4 Revealed through Nonlinear Optical Harmonic Generation journal March 2015
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Collapse of the Mott Gap and Emergence of a Nodal Liquid in Lightly Doped Sr 2 IrO 4 journal October 2015
Relativistic G W +BSE study of the optical properties of Ruddlesden-Popper iridates journal July 2018
Heavy-fermion systems journal October 1984
Electronic structure calculations with dynamical mean-field theory journal August 2006
Superconducting phases of f -electron compounds journal November 2009
Colloquium : Topological band theory journal June 2016
Inhomogeneous Electron Gas journal March 1973
Fermi arcs in a doped pseudospin-1/2 Heisenberg antiferromagnet journal June 2014
Square Lattice Iridates journal March 2019
Physics of the Kitaev Model: Fractionalization, Dynamic Correlations, and Material Connections journal March 2018
Unconventional Quantum Criticality in Heavy-Fermion Compounds journal March 2011
Physics of the Kitaev model: fractionalization, dynamical correlations, and material connections text January 2018
Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers null January 2015
Screened Coulomb interaction in the maximally localized Wannier basis text January 2007
Superconducting phases of f-electron compounds text January 2009
Spectroscopic evidence for negative electronic compressibility in a quasi-three-dimensional spin-orbit correlated metal text January 2014
Fermi Arcs vs. Fermi Pockets in Electron-doped Perovskite Iridates text January 2015
Strongly Constrained and Appropriately Normed Semilocal Density Functional preprint January 2015
Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses text January 2016
Entropic Origin of Pseudogap Physics and a Mott-Slater Transition in Cuprates text January 2017
Enhancing the efficiency of density functionals with a novel iso-orbital indicator text January 2018
Relativistic $GW$+BSE study of the optical properties of Ruddlesden-Popper iridates text January 2018
Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional text January 2019
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations text January 2004
One-band tight-binding model parametrization of the high-$T_c$ cuprates, including the effect of $k_z$-dispersion text January 2005
Mott versus Slater-Type Metal-Insulator Transition in Sr 2 IrO 4 and Ba 2 IrO 4 conference July 2014

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