Evaluation of Covalency of Ions in Lead-Free Perovskite-Type Dielectric Oxides

N. Takesue, K. Ishibashi, K. Asakura
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引用次数: 3

Abstract

Electronic states of ions in lead-free perovskite-type dielectric oxides have been investigated with a first-principle cluster calculation. For this calculation a double-perovskite cluster model based upon the simple cubic ABO3 was used; A and B are both the cations, and O is the oxygen anion. Systematic variations of ionic species for A and B, and lengths of the model cube edge were given to the model. Results of charge transfers of the ions show that their magnitudes depend on the edge length; the lager length leads to the higher transfer magnitude. This tendency implies spatial tolerance of the ions to the clusters, and are expected to correlate with electric polarizability and dipole reversibility of this kind of oxides. The density of states and the overlap population indicate that the higher cation valence causes the higher covalency of the anions. Considering all results together provides us an idea to obtain lead-free high-performance ferroelectrics, as high as the lead-based solid solutions.
无铅钙钛矿型介电氧化物中离子共价的评价
用第一性原理簇计算研究了无铅钙钛矿型介电氧化物中离子的电子态。计算中采用了基于简单立方ABO3的双钙钛矿簇模型;A和B都是正离子,O是氧阴离子。给出了模型中A和B离子种类的系统变化,以及模型立方体边缘的长度。离子的电荷转移结果表明,离子的大小与边长有关;长度越长,传递幅度越大。这种趋势意味着离子对簇的空间容忍度,并有望与这类氧化物的电极化性和偶极可逆性相关。态密度和重叠居数表明,阳离子价越高,阴离子的共价越高。综合考虑所有结果,为我们提供了一种获得无铅高性能铁电体,以及高铅基固体解决方案的思路。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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