jkshenton / BFO_dftu_SI

DFT+U study of BiFeO3 using VASP and pymatgen

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A study of DFT+U in BiFeO3

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VASP and pymatgen were used to study the effects of the U parameter on the structural and electronic properties of BFO. Here we present the input and output files necessary to reproduce the results, together with some of the analysis, contained in a Jupyter notebook.

Github can render the notebook, but nbviewer may do a better job of it.

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DFT+U study of BiFeO3 using VASP and pymatgen


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