Fig. 4 | npj Computational Materials

Fig. 4

From: Unexpectedly large energy variations from dopant interactions in ferroelectric HfO2 from high-throughput ab initio calculations

Fig. 4

The effect of the defects on the crystal phases for a, b SiHfLaHf, c SiHf(LaHfVO), and d SiHf(LaHfLaHfVO) mixtures and their constituents in HfO2. Bars represent the change of the total energies of the o-, p-o-, and t- phases due to the defect, given by \((\tilde E_{{\mathrm{tot}}}^{\phi ,{\mathrm{D}}} - E_{{\mathrm{tot}}}^{\phi ,{\mathrm{Pure}}})\), with respect to the m-phase, the \((\tilde E_{{\mathrm{tot}}}^{{\mathrm{m}},{\mathrm{D}}} - E_{{\mathrm{tot}}}^{{\mathrm{m}},{\mathrm{Pure}}})\) part. The red bars depict the effect of the mixtures and the green and blue bars depict the effect of their constituents. The bars are drawn using the medians of the statistics

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