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首页> 外文期刊>Physica status solidi, B. Basic research >An ab initio characterization of the electronic structure of LaCoxFe1-xO3 for x <= 0.5
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An ab initio characterization of the electronic structure of LaCoxFe1-xO3 for x <= 0.5

机译：对于x <= 0.5的LaCoxFe1-xO3电子结构从头开始表征

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摘要

Solid oxide fuel cells are an important class of energy conversion devices in the search to replace fossil fuels. Their electrodes' materials mostly belong to the perovskite family, which in their versatile composition are numerous; here we focus on the perovskite LaCoxFe1-xO3 and examine its electronic structure for x <= 0.5 using density functional theory with a plane wave basis and pseudopotentials. The resulting lattice parameters show good agreement with experiment, and the Mulliken and Bader charges show that iron and cobalt mostly remain as Fe3+ and Co3+ throughout an increasing Co: Fe ratio. The charge and spin magnitudes of oxygen ions is determined by their local, cation neighbors with the largest charge and spin magnitudes found on oxygen ions sandwiched between two Fe ions. Density of states and partial density of states analyses reveal that increasing the ratio of Co to Fe in oxygen stoichiometric materials decreases their relative, semiconducting nature toward insulating, by virtue of the decrease in the number of (conducting) O-Fe-O bonds and the increase in (insulating) O-Co-O bonds. The appearance of an intermediate spin state of Co and examination of its PDOS confirms the hypothesis that Co-O, d-p hybridization is a necessary factor for its occurrence. (C) 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
机译：固态氧化物燃料电池是替代化石燃料的重要一类能源转换设备。它们的电极材料主要属于钙钛矿家族，其通用成分众多。在这里，我们重点研究钙钛矿型LaCoxFe1-xO3，并使用具有平面波基础和伪电位的密度泛函理论，研究其x <= 0.5的电子结构。所得晶格参数表明与实验吻合良好，Mulliken和Bader电荷表明，在钴：铁比例不断提高的情况下，铁和钴大部分仍以Fe3 +和Co3 +的形式保留。氧离子的电荷和自旋幅度由其在两个Fe离子之间夹杂的氧离子上具有最大电荷和自旋幅度的局部阳离子邻居确定。态密度和态密度的部分分析表明，通过减少（导电）O-Fe-O键和-O-Fe-O键的数量，氧化学计量材料中Co / Fe的比率增加会降低它们相对于绝缘的半导电性质。 （绝缘）O-Co-O键的增加。 Co的中间自旋态的出现及其PDOS的检查证实了以下假设：Co-O，d-p杂交是其发生的必要因素。 （C）2016 WILEY-VCH Verlag GmbH＆Co.KGaA，魏因海姆

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