Evaluation of DFT+U and HSE Frameworks for Strongly Correlated Iron Oxide,ChemistrySelect

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Evaluation of DFT+U and HSE Frameworks for Strongly Correlated Iron Oxide
ChemistrySelect ( IF 2.1 ) Pub Date : 2023-03-23 , DOI: 10.1002/slct.202204450
Huawei Rong ₁ , Yubo Jia ₁ , Wei Wei Liu ₁ , Kusma Kumari Cheepurupalli ₂ , Niall J. English ₃ , Xuefeng Zhang ₁ , Sateesh Bandaru ₁ , Lizhong Zhao ₁

Affiliation

The use of DFT+U and increasing the percent of exact exchange in HSE (12 %), HSE (17.5 %) and HSE (25 %), has been extensively studied for simulations of both bulk α-Fe₂O₃ and α-Fe₂O₃(0001) surfaces. The influence of the hybrid density functional on bulk and surface slabs and the role of van der Waals corrections are investigated.

中文翻译：

强相关氧化铁的 DFT+U 和 HSE 框架评估

使用 DFT+U 并增加 HSE (12 %)、HSE (17.5 %) 和 HSE (25 %) 中的精确交换百分比，已被广泛研究用于模拟块状 α-Fe 2 _O 3_和α- Fe ₂ O ₃ (0001) 表面。研究了混合密度泛函对块体和表面板的影响以及范德瓦尔斯校正的作用。

更新日期：2023-03-24

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