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arXiv:1611.03614 · Physical review. B./Physical review. B

Ground-state properties of Na2IrO3 determined from an ab initio Hamiltonian and its extensions containing Kitaev and extended Heisenberg interactions

Tsuyoshi Okubo, Kazuya Shinjo, Youhei Yamaji, Naoki Kawashima, Shigetoshi Sota, Takami Tohyama, Masatoshi Imada

Published Aug 24, 2017• 19 citations
arXivHTMLPDF

Abstract

We investigate the ground state properties of ${\mathrm{Na}}_{2}{\mathrm{IrO}}_{3}$ based on numerical calculations of the recently proposed ab initio Hamiltonian represented by Kitaev and extended Heisenberg interactions. To overcome the limitation posed by small tractable system sizes in the exact diagonalization study employed in a previous study [Y. Yamaji et al., Phys. Rev. Lett. 113, 107201 (2014)], we apply a two-dimensional density matrix renormalization group and an infinite-size tensor-network method. By calculating at much larger system sizes, we critically test the validity of the exact diagonalization results. The results consistently indicate that the ground state of ${\mathrm{Na}}_{2}{\mathrm{IrO}}_{3}$ is a magnetically ordered state with zigzag configuration in agreement with experimental observations and the previous diagonalization study. Applications of the two independent methods in addition to the exact diagonalization study further uncover a consistent and rich phase diagram near the zigzag phase beyond the accessibility of the exact diagonalization. For example, in the parameter space away from the ab initio value of ${\mathrm{Na}}_{2}{\mathrm{IrO}}_{3}$ controlled by the trigonal distortion, we find three phases: (i) an ordered phase with the magnetic moment aligned mutually in 120 degrees orientation on every third hexagon, (ii) a magnetically ordered phase with a 16-site unit cell, and (iii) an ordered phase with presumably incommensurate periodicity of the moment. It suggests that potentially rich magnetic structures may appear in ${A}_{2}{\mathrm{IrO}}_{3}$ compounds for $A$ other than Na. The present results also serve to establish the accuracy of the first-principles approach in reproducing the available experimental results thereby further contributing to finding a route to realize the Kitaev spin liquid.

DOI
10.1103/physrevb.96.054434

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We investigate the ground state properties of Na2IrO3{\mathrm{Na}}_{2}{\mathrm{IrO}}_{3}Na2​IrO3​ based on numerical calculations of the recently proposed ab initio Hamiltonian represented by Kitaev and extended Heisenberg interactions. To overcome the limitation posed by small tractable system sizes in the exact diagonalization study employed in a previous study [Y. Yamaji et al., Phys. Rev. Lett. 113, 107201 (2014)], we apply a two-dimensional density matrix renormalization group and an infinite-size tensor-network method. By calculating at much larger system sizes, we critically test the validity of the exact diagonalization results. The results consistently indicate that the ground state of Na2IrO3{\mathrm{Na}}_{2}{\mathrm{IrO}}_{3}Na2​IrO3​ is a magnetically ordered state with zigzag configuration in agreement with experimental observations and the previous diagonalization study. Applications of the two independent methods in addition to the exact diagonalization study further uncover a consistent and rich phase diagram near the zigzag phase beyond the accessibility of the exact diagonalization. For example, in the parameter space away from the ab initio value of Na2IrO3{\mathrm{Na}}_{2}{\mathrm{IrO}}_{3}Na2​IrO3​ controlled by the trigonal distortion, we find three phases: (i) an ordered phase with the magnetic moment aligned mutually in 120 degrees orientation on every third hexagon, (ii) a magnetically ordered phase with a 16-site unit cell, and (iii) an ordered phase with presumably incommensurate periodicity of the moment. It suggests that potentially rich magnetic structures may appear in A2IrO3{A}_{2}{\mathrm{IrO}}_{3}A2​IrO3​ compounds for AAA other than Na. The present results also serve to establish the accuracy of the first-principles approach in reproducing the available experimental results thereby further contributing to finding a route to realize the Kitaev spin liquid.
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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.
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We study the ground state and low-lying excited states of the Kitaev-Heisenberg model on a two-leg ladder geometry using the density-matrix renormalization-group and Lanczos exact diagonalization methods. The Kitaev and Heisenberg interactions are parametrized as $K=sin\ensuremath{\phi}$ and $J=cos\ensuremath{\phi}$ with an angle parameter $\ensuremath{\phi}$. Based on the results for several types of order parameters, excitation gaps, string order parameter, and entanglement spectra, the $\ensuremath{\phi}$-dependent ground state phase diagram is determined. Remarkably, the phase diagram is quite similar to that of the Kitaev-Heisenberg model on a honeycomb lattice, exhibiting the same long-range-ordered states, namely rung singlet (analog to N\'eel in three dimensions), zigzag, ferromagnetic, and stripy, and the presence of gapped spin liquids around the exactly solvable Kitaev points $\ensuremath{\phi}=\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}/2$. We also calculate the expectation value of a plaquette operator corresponding to a $\ensuremath{\pi}$-flux state in order to establish how the gapped Kitaev spin liquid extends away from the $\ensuremath{\phi}=\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}/2$. Furthermore, we determine the dynamical spin structure factor and discuss the effect of the Kitaev interaction on the spin-triplet dispersion.
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Abstract We study the ground state of the 1D Kitaev-Heisenberg (KH) model using the density-matrix renormalization group and Lanczos exact diagonalization methods. We obtain a rich ground-state phase diagram as a function of the ratio between Heisenberg (J = cosϕ) and Kitaev (K = sinϕ) interactions. Depending on the ratio, the system exhibits four long-range ordered states: ferromagnetic-z, ferromagnetic-xy, staggered-xy, Néel-z, and two liquid states: Tomonaga-Luttinger liquid and spiral-xy. The two Kitaev points ϕ=π2{\boldsymbol{\phi }}{\boldsymbol{=}}\frac{{\boldsymbol{\pi }}}{{\bf{2}}}ϕ=2π​ ϕ=π2 and φ=3π2{\boldsymbol{\varphi }}{\boldsymbol{=}}\frac{{\bf{3}}{\boldsymbol{\pi }}}{{\bf{2}}}φ=23π​ φ=3π2 are singular. Theϕ-dependent phase diagram is similar to that for the 2D honeycomb-lattice KH model. Remarkably, all the ordered states of the honeycomb-lattice KH model can be interpreted in terms of the coupled KH chains. We also discuss the magnetic structure of the K-intercalated RuCl3, a potential Kitaev material, in the framework of the 1D KH model. Furthermore, we demonstrate that the low-lying excitations of the 1D KH Hamiltonian can be explained within the combination of the known six-vertex model and spin-wave theory.