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First-Principles Understanding of the Electronic Band Structure of Copper-Antimony Halide Perovskite: The Effect of Magnetic Ordering
- Publication Year :
- 2017
-
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.
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.1707.09539
- Document Type :
- Working Paper