Crystal structure and electronic properties of bulk and thin film brownmillerite oxides

褐铁矿 材料科学 八面体 结晶学 晶体结构 钙钛矿(结构) 电子结构 四面体 结构稳定性 基态 化学物理 空位缺陷 凝聚态物理 化学 物理 工程类 结构工程 量子力学
作者
Joshua Young,James M. Rondinelli
出处
期刊:Physical Review B [American Physical Society]
卷期号:92 (17) 被引量:84
标识
DOI:10.1103/physrevb.92.174111
摘要

The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen vacancies, is dependent on a variety of competing crystal-chemistry factors. We use electronic structure calculations to disentangle the complex interactions in two ferrates, Sr$_2$Fe$_2$O$_5$ and Ca$_2$Fe$_2$O$_5$, relating the stability of the equilibrium (strain-free) and thin film structures to both previously identified and newly herein proposed descriptors. We show that cation size and intralayer separation of the tetrahedral chains provide key contributions to the preferred ground state. We show the bulk ground state structure is retained in the ferrates over a range of strain values; however, a change in the orientation of the tetrahedral chains, i.e., a perpendicular orientation of the vacancies relative to the substrate, is stabilized in the compressive region. The structure stability under strain is largely governed by maximizing the intraplane separation of the `dipoles' generated from rotations of the FeO$_4$ tetrahedra. Lastly, we find that the electronic band gap is strongly influenced by strain, manifesting as an unanticipated asymmetric-vacancy alignment dependent response. This atomistic understanding establishes a practical route for the design of novel functional electronic materials in thin film geometries.
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