Electronic Structure and Phase Transition in Ferroelectic $\mathbf{S}{\mathbf{n}}_2{\mathbf{P}}_2{\mathbf{S}}_6$ Crystal

Konstantin Glukhov, Kristina Fedyo, Yulian Vysochanskii

For $\mathrm{S}{\mathrm{n}}_2{\mathrm{P}}_2{\mathrm{S}}_6$ ferroelectrics by first-principles calculations an analysis of the ${\mathrm{P}}_2{\mathrm{S}}_6$ cluster electronic structure and their comparison with crystal valence band in…