Origin of ferroelectric phase transition in SbSClxI1-x mixed crystals

Abstract

The measurements of SbSCl x I 1-x(x = 0.2) temperature dependent capacitance were carried out. The temperature of ferroelectric phase transition TC ≈340 K was measured experimentally. TC of SbSCl x I 1-x was calculated theoretically in anharmonic and harmonic approximations. TC was calculated in anharmonic approximation using temperature dependence of mean potential energy of Sb atoms as a function of the soft B1u symmetry normal coordinate along c(z)-axis. Moreover, TC was calculated in harmonic approximation using temperature dependence of vibrational thermodynamic functions (Helmholc free energy). TC dependence from unit cell parameters a, b and from mixture composition x was carried out.