First-Principles Study of the Honeycomb-Lattice IridatesNa2IrO3in the Presence of Strong Spin-Orbit Interaction and Electron Correlations

2014/02/28 by Youhei Yamaji, Yusuke Nomura, Moyuru Kurita +2 · 14 citations
Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Condensed Matter Physics #Anisotropy #Antiferromagnetism #Condensed matter physics #Ferromagnetism #Geometry #Hamiltonian (control theory) #Heisenberg model #Ising model #Lattice (music) #Magnetic and transport properties of perovskites and related materials #Molecule #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Zigzag #cond-mat.str-el

paper · pdf · doi:10.1103/physrevlett.113.107201

published as Phys. Rev. Lett. 113, 107201 (2014) · 8 pages, 6 figures

openalex publication_date 2014/09/02 · arxiv created 2014/09/05 · arxiv updated 2014/09/08 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

An effective low-energy Hamiltonian of itinerant electrons for iridium oxide Na2IrO3 is derived by an ab initio downfolding scheme. The model is then reduced to an effective spin model on a honeycomb lattice by the strong coupling expansion. Here we show that the ab initio model contains spin-spin anisotropic exchange terms in addition to the extensively studied Kitaev and Heisenberg exchange interactions, and allows us to describe the experimentally observed zigzag magnetic order, interpreted as the state stabilized by the antiferromagnetic coupling of the ferromagnetic chains. We clarify possible routes to realize quantum spin liquids from existing Na2IrO3.

Citations

• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Anyons in an exactly solved model and beyond

Cited by

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• Universal thermodynamics in the Kitaev fractional liquid
• Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory
• Strain- and pressure-tuned magnetic interactions in honeycomb Kitaev materials
• Sachdev-Ye-Kitaev type physics in the strained Kitaev honeycomb model
• Revealing frustrated local moment model for pressurized hyperhoneycomb iridate: Paving the way toward a quantum spin liquid
• Perfect flat band with chirality and charge ordering out of strong spin-orbit interaction
• Variational study of the Kitaev-Heisenberg-Gamma model
• Thermal Transport in the Kitaev Model
• Ground-state properties of Na2IrO3 determined from an ab initio Hamiltonian and its extensions containing Kitaev and extended Heisenberg interactions
• Unveiling magnetic interactions of ruthenium trichloride via constraining direction of orbital moments: Potential routes to realize a quantum spin liquid

Related

• Direct Evidence for Dominant Bond-directional Interactions in a Honeycomb Lattice Iridate Na2IrO3
• Generic spin model for the honeycomb iridates beyond the Kitaev limit
• Trigonal distortion in the honeycomb iridates: Proximity of zigzag and spiral phases in Na2IrO3
• Magnetic order and anisotropic interactions induced by mixing between the J=1/2 and 3/2 sectors in spin-orbit coupled honeycomb-lattice compounds
• Unconventional pairing and electronic dimerization instabilities in the doped Kitaev-Heisenberg model