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首页> 外文期刊>Advanced Materials >Direct Determination Of Dopant Site Selectivity In Ordered Perovskite Cacu_3ti_4o_(12) Polycrystals By Aberration-corrected Stem
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Direct Determination Of Dopant Site Selectivity In Ordered Perovskite Cacu_3ti_4o_(12) Polycrystals By Aberration-corrected Stem

机译：像差校正杆直接确定有序钙钛矿Cacu_3ti_4o_（12）多晶中的掺杂位点选择性

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摘要

As is well recognized in most ABO_3-type perovskite oxides, a cation in the A site, which is coordinated with 12 oxygen ions, is usually larger than that in the B site, which is octahedrally coordinated with six oxygen ions. Thus, a plausible substitution site for a cation dopant in the lattice can be estimated simply by a comparison of its ionic radius with those of the host cations, following the well-known Pauling's first rule, which posits the number of coordinated anions for a stable configuration in ionic crystals. For example, if the added cation dopant was sufficiently smaller than the A-site host cation, it would be substituted for the octahedral interstitial B site, so as to reduce the overall lattice strain energy. In contrast to the simple perovskites, however, such a selectivity issue between the cation sites for a dopant can be fairly sophisticated in complex perovskite oxides, which consist of more than one composition in either the A or the B site (or both). Therefore, it is no longer possible to make a simple prediction of the site occupation without directly probing the exact location of dopants at an atomic scale.
机译：如在大多数ABO_3型钙钛矿氧化物中公认的那样，与12个氧离子配位的A位阳离子通常大于与8个六价氧配位的B位阳离子。因此，遵循众所周知的鲍林第一定律，可以通过简单地比较其离子半径与主体阳离子的离子半径来估算晶格中阳离子掺杂剂的可能的取代位点，该定律假定了稳定的配位阴离子的数量。离子晶体中的构型。例如，如果添加的阳离子掺杂剂比A-位主体阳离子足够小，则它将代替八面体间隙B-位，从而降低总的晶格应变能。然而，与简单的钙钛矿相反，对于掺杂剂的阳离子位点之间的这种选择性问题在复杂的钙钛矿氧化物中可能相当复杂，所述钙钛矿氧化物由A位或B位（或两者）中的一种以上的组成组成。因此，不再能够在原子尺度上不直接探测掺杂剂的确切位置的情况下，就不可能简单地预测场地的占用。

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