This work analyzes the effects of a nearby Hf or Zr dopant on the electron density trapped at an oxygen vacancy site. The two metals are among the dopants used to achieve thermoluminescence and energy storage in phosphors based on cubic lutetium oxide (c-Lu₂O₃). The presence of oxygen vacancies is anticipated in those phosphors. If the dopant is located outside the immediate surroundings of the vacancy site, the resulting optical trap depth is similar to that of the isolated oxygen vacancies (1.6–1.7 eV versus 1.7 eV). If the dopant is one of the four metal cations surrounding the vacancy site, the corresponding trap depth is 2.0–2.1 eV. Using time-dependent density-functional theory calculations, it was found that the excitation of the vacancy-trapped electrons can take two forms: a local excited state at the vacancy site can be formed, or an electron transfer to Hf might occur. With charge compensation in mind, several structures with three defects were analyzed: the dopant cation, the vacancy and an interstitial oxygen (Hf/Zr plus a Frenkel pair). These last two systems with the dopant in a +4 oxidation state and a single electron trapped at the vacancy site correspond to zero total charge, while another electron can be trapped. The vacancy site is expected to trap the electron, not the dopant. The composite defects of the dopant and Frenkel pair are thus considered the most likely electron traps in cubic Lu₂O₃:Hf and cubic Lu₂O₃:Zr.

中文翻译：

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Hf 和 Zr 掺杂氧化镥电子俘获的元广义梯度近似时间相关密度泛函理论研究：影响氧空位

这项工作分析了附近的 Hf 或 Zr 掺杂剂对氧空位位点捕获的电子密度的影响。这两种金属是用于在基于立方氧化镥 (c-Lu ₂ O ₃ ) 的磷光体中实现热致发光和能量存储的掺杂剂。预计这些磷光体中存在氧空位。如果掺杂剂位于空位位点周围的外部，则产生的光陷阱深度与孤立的氧空位的深度相似（1.6-1.7 eV 与 1.7 eV）。如果掺杂剂是空位周围的四种金属阳离子之一，则相应的陷阱深度为2.0-2.1 eV。利用与时间相关的密度泛函理论计算，发现空位捕获电子的激发可以采取两种形式：可以在空位位点形成局部激发态，或者可能发生电子转移到Hf。考虑到电荷补偿，我们分析了几种具有三种缺陷的结构：掺杂剂阳离子、空位和间隙氧（Hf/Zr 加上弗兰克尔对）。最后两个系统的掺杂剂处于+4氧化态，并且在空位位点处俘获单个电子，对应于总电荷为零，而另一个电子可以被俘获。预计空位将捕获电子，而不是掺杂剂。_{因此，掺杂剂和Frenkel对的复合缺陷被认为是立方Lu 2} O ₃ :Hf和立方Lu ₂ O ₃ :Zr中最可能的电子陷阱。