Abstract
In this work, we comparatively explored the electronic structure and the low-dimensional magnetic interactions of double-perovskite compounds Sr2CuTeO6 and Sr2CuWO6 through first-principles calculations. The electronic structure calculations indicate that the Cu2+ (3d9) site is the only magnetic active one, whereas Te6+ and W6+ remain in nonmagnetic states with d10 and d0 electronic configurations, respectively. The magnetic exchange interactions have been evaluated on the basis of the classical Heisenberg model. Both Sr2CuTeO6 and Sr2CuWO6 should be strong frustrated 2D magnetism, in excellent agreement with the experimental observations. Nevertheless, the nearest-neighbor antiferromagnetic interaction J1 plays a determined role in constructing the Néel antiferromagnetic ordering within the square Cu2+ framework of Sr2CuTeO6. While, the next-nearest-neighbor antiferromagnetic interaction J2 transcends the nearest-neighbor interaction J1, establishes the collinear antiferromagnetic ordering in Sr2CuWO6. The discrimination has been explored and analyzed in detail using density of states, charge density as well as spin density analysis.
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