A first-principles study of HfB 2 anisotropic surface stability and its oxygen adsorption behavior

In this work, the HfB 2 anisotropic surface stability, and the adsorption behavior of oxygen molecule on the most likely exposed HfB 2 surface were investigated based on density functional theory. The study found that the HfB 2 (0001) surface terminated by Hf (labeled as: Hf-(0001)) is more stable,...

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Veröffentlicht in:	Modelling and simulation in materials science and engineering 2024-07, Vol.32 (5), p.55002
Hauptverfasser:	Cheng, Gong, Cao, Shengzhu, Zhang, ZhenZhen, Xiong, Yuqing, Zhou, Hui, He, Yanchun, Zhang, Kaifeng, Gao, Hengjiao
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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