Tantardini Christian, Benassi Enrico
Novosibirsk State University, Pirogova 2, Novosibirsk 630090, Russian Federation.
Dalton Trans. 2018 Apr 17;47(15):5483-5491. doi: 10.1039/c8dt00073e.
Cobaltite YBaCo4O7, abbreviated as Y114, is one of the most thoroughly investigated perovskites, owing largely to its interesting magnetic properties. Y114 is an insulator as a result of the cooperative Jahn-Teller effect, where one electron jumps quickly from one cobalt site to another, making it impossible to experimentally assign the correct oxidation state for each of the two cobalt sites. The present study solved the ambiguity by means of state-of-the-art DFT calculations. The two cobalt sites were differentiated through an analysis of charge density within the framework of the quantum theory of atoms in molecules.
钴酸钇YBaCo4O7，简称为Y114，是研究最为深入的钙钛矿之一，这主要归功于其有趣的磁性。由于协同 Jahn-Teller 效应，Y114 是一种绝缘体，其中一个电子从一个钴位点快速跃迁至另一个钴位点，使得无法通过实验确定两个钴位点各自的正确氧化态。本研究通过先进的密度泛函理论（DFT）计算解决了这一模糊性。在分子中原子的量子理论框架内，通过对电荷密度的分析区分了两个钴位点。
