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Springer eBooks

Calculation of dynamical properties

Xiaoqun Wang, K. Hallberg, Félix Naef

Published Apr 7, 2008• 0 citations
Publisher
DOI
10.1007/bfb0106069

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We investigate the dynamical properties of Na2IrO3{\mathrm{Na}}_{2}{\mathrm{IrO}}_{3}Na2​IrO3​. For five effective models proposed for Na2IrO3{\mathrm{Na}}_{2}{\mathrm{IrO}}_{3}Na2​IrO3​, we numerically calculate dynamical structure factors (DSFs) with an exact diagonalization method. An effective model obtained from ab initio calculations explains inelastic neutron scattering experiments adequately. We further calculate excitation modes based on linearized spin-wave theory. The spin-wave excitation of the effective models obtained by ab initio calculations disagrees with the low-lying excitation of DSFs. We attribute this discrepancy to the location of Na2IrO3{\mathrm{Na}}_{2}{\mathrm{IrO}}_{3}Na2​IrO3​ in a parameter space close to the phase boundary with the Kitaev spin-liquid phase.