Fig. 8: Evolution of structural and electronic properties in lithium. | npj Computational Materials

Fig. 8: Evolution of structural and electronic properties in lithium.

From: An automated predictor for identifying transition states in solids

Fig. 8

Evolution of a Li position, b length of the supercell axis, and c occupation of the s and p NBO orbitals (see text) of the images along the MEP. d Plot of the electron localization function along the [111] plane of cI16, showing the 2D shear bonding pattern with electrons localized in the squares.

Back to article page