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64 - Kaige Hu , Ruiqin Zhang 2015
A second mapping method is introduced in the generalized discrete singular convolution algorithm. The mapping approaches are adopted to regularize singularities for one electron system. The applications of the two mapping methods are generalized from the radial hydrogen problem to the one-dimensional hydrogen problem. Three mapping functions are chosen: the square-root mapping function, the cube-root mapping function, and the logarithm mapping function. However, the present mapping approaches fail in both the two-dimensional and three-dimensional hydrogen problems, because the wavefunctions of s-states at the nuclei are not correct.
110 - Kaige Hu , Fa Wang , Ji Feng 2015
The magnetic structure of honeycomb iridate Na$_2$IrO$_3$ is of paramount importance to its exotic properties. The magnetic order is established experimentally to be zigzag antiferromagnetic. However, the previous assignment of ordered moment to the $bm{a}$-axis is tentative. We examine the magnetic structure of Na$_{2}$IrO$_{3}$ using first-principles methods. Our calculations reveal that total energy is minimized when the zigzag antiferromagnetic order is magnetized along $bm{g}approxbm{a}+bm{c}$. Such a magnetic configuration is explained by adding anisotropic interactions to the nearest-neighbor Kitaev-Heisenberg model. Spin-wave spectrum is also calculated, where the calculated spin gap of $10.4$ meV can in principle be measured by future inelastic neutron scattering experiments. Finally we emphasize that our proposal is consistent with all known experimental evidence, including the most relevant resonant x-ray magnetic scattering measurements [X. Liu emph{et al.} {Phys. Rev. B} textbf{83}, 220403(R) (2011)].
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