Abstract Structural and electronic properties of cubic Ba 2 MgWO 6 materials doped with Mo, Ti, La, Nd, Eu, Er, and Lu have been investigated within the density functional theory. The findings presented in this work suggest possible strategies for band gap engineering in Ba 2 MgWO 6 and predicts the effects of La and Ti doping, i.e., the formation of (Ba,La) 2 Mg(W,Ti)O 6 solid solutions, on the electronic structure of this system. The doping with rare-earth ions leads to a metallic character and a complex structure of the 4 f contributions to the density of states of the resulting materials. Such systems with an oxygen vacancy included exhibit a reduced oxidation state of dopant ions and formation of additional bands below the conduction band minimum of the host Ba 2 MgWO 6 material.

中文翻译：

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Ba2MgWO6双钙钛矿氧化物电子结构的取代效应

摘要 在密度泛函理论中研究了掺杂有 Mo、Ti、La、Nd、Eu、Er 和 Lu 的立方 Ba 2 MgWO 6 材料的结构和电子特性。这项工作中提出的发现提出了 Ba 2 MgWO 6 带隙工程的可能策略，并预测了 La 和 Ti 掺杂的影响，即 (Ba,La) 2 Mg(W,Ti)O 6 固溶体的形成，关于该系统的电子结构。掺杂稀土离子导致金属特性和 4 f 的复杂结构对所得材料的态密度有贡献。这种具有氧空位的系统表现出掺杂离子的氧化态降低，并且在主体Ba 2 MgWO 6 材料的导带最小值以下形成附加带。