Fig. 1: First-principles density functional theory and density functional perturbation theory calculations of Na1/2Bi1/2TiO3-based ceramics. | Nature Communications

Fig. 1: First-principles density functional theory and density functional perturbation theory calculations of Na1/2Bi1/2TiO3-based ceramics.

From: Enhanced energy storage performance in NBT-based MLCCs via cooperative optimization of polarization and grain alignment

Fig. 1

Crystal structure diagrams of a Na1/2Bi1/2TiO3 in R3 phase, b Na1/2Bi1/2TiO3 with Ti3+ replacing Ti4+, c Mn4+-doped Na1/2Bi1/2TiO3, d Mn3+-doped Na1/2Bi1/2TiO3, and e Mn2+-doped Na1/2Bi1/2TiO3; f Polarization and g Displacements from density functional perturbation theory calculations.

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