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

paper

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

arXiv:1707.09539

Abstract

We report the understanding of the electronic band structure of $C s_{4} C u S b_{2} C l_{12}$ perovskite through first-principles density-functional theory calculations. We find that the most stable state has the antiferromagnetic configuration where each $[C u C l_{6}]$ 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 $d$ electrons are taken into account.