ioChem-Find: doped hematite

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doped hematite

Calculations for Zn- and Ni-doped hematite

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The original dataset source can be reviewed here

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Method

44 pbe
2 DFT

Basis

44 Ultrasoft
7 PAW

Stoichiometry

15 Fe44O72Zn4
5 |||
2 Fe44Mg4O74
2 Fe44O74Zn4
2 Fe46O74Zn2
2 H2Fe44Mg4O74
2 H2Fe44Mg4O76
2 H2Fe44O74Zn4
2 H2Fe44O76Zn4
2 H2Fe46O74Zn2
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Program name

44 QuantumEspresso
2 vasp

Calculation type

38 Geometry optimization
8 Single point

Author

46 Chuong Nguyën, Huu

Institution

46 Institute of Chemical Research of...

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