Fig. 4: Chemical bonding in α-Al2S3. | npj Computational Materials

Fig. 4: Chemical bonding in α-Al2S3.

From: Quadruple-well ferroelectricity and moderate switching barrier in defective wurtzite α-Al2S3: a first-principles study

Fig. 4

a Labeling of the S atoms surrounding the Al atom. b BV sums and (c) –ICOHPs between the Al and S atoms for the Al1 and Al2 atoms in the ZP, +LP, and +HP states of α-Al2S3. They are decomposed into the contributions from each bond. –COHPs plotted as a function of energy for the Al2-S bonds in the (d) + LP and (e) + HP states. They are decomposed into the contributions from axial and equatorial S atoms. Real part of the wave function for the bonding state just below the Fermi levels in the (f) + LP and (g) + HP states.

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