Variation of the energy gap of the SbSI crystals at ferroelectric phase transition.

Abstract Variation of the forbidden gap of SbSI crystals in the phase transition region is analyzed on the pseudopotential method for antiferroelectric and ferroelectric phase. The band gap at several special points of the Brillouin zone and some characteristic parameters of the band are considered. During the phase transition, the most significant changes are observed with the valence band top at points Q , C , R , H , E and with the conduction band bottom at points H , T and E of the Brillouin zone. At the ferroelectric phase transition, the valence and conduction bands change due to displacement of Sb and S atoms with respect to I and with respect to each other as a result of order–disorder and displacement-type transition. The obtained band gap values agree quite well with the experiment. This is apparently due to application of neutral rather than ionic atomic functions and inclusion of sufficiently many plane waves in the basis set for calculation.