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arXiv · 1707.09539

First-Principles Understanding of the Electronic Band Structure of Copper-Antimony Halide Perovskite: The Effect of Magnetic Ordering

Xiaoming Wang·Weiwei Meng·Zewen Xiao·Jianbo Wang·David Mitzi·Yanfa Yan
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Abstract

We report the understanding of the electronic band structure of $Cs_4CuSb_2Cl_{12}$ perovskite through first-principles density-functional theory calculations. We find that the most stable state has the antiferromagnetic configuration where each $[CuCl_6]$ octahedral chain along the [010] direction is antiferromagnetic. The reasonable band structure of the compound can be obtained only if both the correct magnetic order and the improved exchange interaction of the Cu $\it{d}$ electrons are taken into account.

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Xiaoming Wang, Weiwei Meng, Zewen Xiao, Jianbo Wang, David Mitzi, Yanfa Yan. 2017-07-29. First-Principles Understanding of the Electronic Band Structure of Copper-Antimony Halide Perovskite: The Effect of Magnetic Ordering. https://arxiv.org/abs/1707.09539

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