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First-Principles Study of the Magnetic Structure of Na2IrO3
1International Center for Quantum Materials, School of Physics, Peking University, Beijing 100871, China and Collaborative Innovation Center of Quantum Matter, Beijing 100871, China.
Abstract:
The iridate Na2IrO3 was proposed to be a realization of the Kitaev model with a quantum spin liquid ground state. Experiments have now established that this material hosts a zigzag antiferromagnetic order. However, the previous assignment of the ordered moment direction to the a axis is controversial. We examine the magnetic moment direction of Na2IrO3 using the local spin density approximation plus spin orbit coupling+U calculations. Our calculations reveal that the total energy is minimized when the zigzag-ordered moments are aligned along g≈a+c direction. The dependence of the total energy on moment directions can be explained by adding anisotropic interactions to the nearest-neighbor Kitaev-Heisenberg model, on which the spin-wave spectrum is also calculated. The revision of ordered moments is very important to understanding and achieving possible exotic electronic phases in this compound.
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