材料科学
结晶学
凝聚态物理
电荷(物理)
电子结构
八面体
六方晶系
费米能级
晶体结构
表征(材料科学)
磁化率
反铁磁性
物理
纳米技术
电子
化学
量子力学
作者
Loi T. Nguyen,Xin Gui,Hillary E. Mitchell Warden,R. J. Cava
出处
期刊:Physical Review Materials
[American Physical Society]
日期:2021-10-19
卷期号:5 (10)
标识
DOI:10.1103/physrevmaterials.5.104408
摘要
We report the crystal structures, initial magnetic and charge transport characterization, and calculated electronic structures of the hexagonal oxyhalide perovskites, ${\mathrm{Ba}}_{7}{\mathrm{Ru}}_{4}{\mathrm{O}}_{15}{\mathrm{Cl}}_{2}$ and ${\mathrm{Ba}}_{7}{\mathrm{Ru}}_{4}{\mathrm{O}}_{15}{\mathrm{Br}}_{2}$. The experimental information is obtained through the study of single crystals. Face-sharing $\mathrm{Ru}{\mathrm{O}}_{6}$ octahedra form ${\mathrm{Ru}}_{2}{\mathrm{O}}_{9}$ dimers in a layered triangular geometry in these materials; minor amounts of off-magnetic-site structural disorder are present in our crystals. Both are magnetically isotropic, with 2.5 \ensuremath{\mu}B/mol-Ru, Curie-Weiss theta \ensuremath{-}185 K, and 2.9 \ensuremath{\mu}B/mol-Ru, Curie-Weiss theta \ensuremath{-}168 K, respectively. Broad features in the magnetic susceptibility and heat capacity associated with magnetic ordering (at 35 and 37 K, respectively) are observed. The charge transport band gaps are 0.03 eV for the oxychloride and 0.006 eV for the oxybromide. There is no gap at the Fermi level for either of these compounds in density-functional theory electronic structure calculations.
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