A first-principles study of native point defects in monoclinic, cubic, two different tetragonal, and five different orthorhombic phases of hafnia (HfO₂) is presented. They include vacancy of tri-coordinated and tetra-coordinated oxygen, metal vacancy, interstitial metal, and interstitial oxygen. Defect formation energy, trap depth, and relaxation energy upon optical excitation of defects are listed. The trap depth of oxygen vacancies shows little variation among different phases compared to other defects. Results of the trap depth are compared against measurements and found to have reasonable agreement.

中文翻译：

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HfO2单斜晶，正交晶，四方晶和立方晶相中电荷跃迁能级的第一性原理研究

提出了第一性原理研究ha的单斜晶相，立方相，两个不同的四方相和五个不同的正交晶相（HfO ₂）中的本征点缺陷。它们包括三配位和四配位氧的空位，金属空位，间隙金属和间隙氧。列出了缺陷的光激发时的缺陷形成能，陷阱深度和弛豫能。与其他缺陷相比，氧空位的陷阱深度显示出不同相之间的变化很小。将阱深度的结果与测量结果进行比较，发现具有合理的一致性。