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5. DFT comparison of PBE,PBE+U and HSE predictions for structure and electronic properties of cubic and

DFT comparison of PBE,PBE+U and HSE predictions for structure and electronic properties of cubic and

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：chenxinguohn

【摘 要】

：

The atom and electronic structure of magnetite both below and above Verwey temperature(Tv≈122K) were calculated by density functional theory(DFT).

【作 者】

：

Y.Meng X.D.Wen 

【机 构】

：

State key laboratory of coal conversion,institute of coal chemistry,Chinese academy and science,P.R.

【出 处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年5期

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The atom and electronic structure of magnetite both below and above Verwey temperature(Tv≈122K) were calculated by density functional theory(DFT).

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