Abstract During the past decade, ab initio electronic structure methods have been extensively developed and employed for properties analysis of perovskites ABO3–δ, where A is a large cation and B is typically a 3d metal cation of smaller size. The perovskite structure is capable to withstand ample cation substitutions in both A and B sub-lattices and to simultaneously accommodate large amount of oxygen vacancies (δ). The cation and anion defects result in considerable changes in electronic spectrum features and ensuing properties. In the variety of electronic structure calculation methods, the coherent potential approximation (CPA) is a special approach for studies of systems with disordered defects. The method is designed in order to overcome a number of restrictions that arise at employment of supercells such as defect ordering, limitations for defect types and concentrations, a drastic increase in calculation time with defect concentration, etc. The recently developed implementation of the CPA can be used for calculations of electronic spectrum and properties of solid state systems, including strongly correlated ones with an arbitrary concentration, arrangement and type of atomic structural defects. In this brief review, we consider the capabilities and restrictions of classical CPA-combined methods and represent a novel CPA methodology for the case study of electronic spectra and magnetic moments in several perovskite related disordered ferrites including SrFeO2.5, SrFeO3−δ and solid solutions La1−xSrxFeO3−δ. These complex oxides with strong electronic correlations attract attention as inexpensive, environmentally friendly and robust materials for applications in high-temperature redox technologies, fuel cells, self-cleaning photocatalysis, water splitting, hydrogen and solar power engineering.

中文翻译：

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无序钙钛矿类铁氧体的电子特性：相干电位方法

摘要 在过去的十年中，从头电子结构方法已被广泛开发并用于钙钛矿 ABO3-δ 的性质分析，其中 A 是大阳离子，B 通常是较小尺寸的 3d 金属阳离子。钙钛矿结构能够承受 A 和 B 亚晶格中的大量阳离子取代，并同时容纳大量氧空位 (δ)。阳离子和阴离子缺陷导致电子光谱特征和随之而来的特性发生相当大的变化。在各种电子结构计算方法中，相干电位近似（CPA）是研究具有无序缺陷的系统的一种特殊方法。该方法旨在克服在使用超级单元时出现的许多限制，例如缺陷排序，缺陷类型和浓度的限制，缺陷浓度的计算时间急剧增加等。 最近开发的 CPA 实现可用于计算固态系统的电子光谱和性质，包括具有任意浓度的强相关性，原子结构缺陷的排列和类型。在这篇简短的评论中，我们考虑了经典 CPA 组合方法的能力和限制，并代表了一种新的 CPA 方法，用于几种钙钛矿相关的无序铁氧体（包括 SrFeO2.5、SrFeO3−δ 和固溶体）的电子光谱和磁矩的案例研究La1-xSrxFeO3-δ。这些具有强电子相关性的复杂氧化物由于价格低廉、