材料科学
锐钛矿
金红石
氧化钛
从头算
物理化学
作者
Zhenpeng Hu,Horia Metiu
摘要
Many recent articles have suggested that density functional theory (DFT) with the generalized-gradient approximation does not provide the correct electronic structure for the oxides of titanium. The current opinion is that a Hubbard U correction improves the DFT results. There is no generally accepted method for deciding what the value of the U parameter should be, and we propose that, if one intends to study catalysis, U should be chosen to fit the reaction energy for the oxidation of Ti2O3 to TiO2. We show that the value of U derived in this manner provides additional improvements in the description of the electronic structure.
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