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When Density Functional Approximations Meet Iron Oxides
11 November 2016
Comparative analysis of three density functional approximations (DFAs), PBE, PBE+U, and Heyd–Scuseria–Ernzerhof (HSE) was conducted. They were employed to investigate how calculated physical properties of four iron oxides (α-FeOOH, α-Fe2O3, Fe3O4, and FeO) change depending on a functional used. It was found that HSE functional reproduces observable parameters in the best way, and PBE+U provides a good agreement between predicted and experimental data.