Electronic structure and related properties of the ferroelectric crystal triglycine sulfate

The electronic band structure and related physical properties of the crystal triglycine sulfate (TGS), (NH₂CH₂COOH)₃·H₂SO₄, in the ferroelectric phase P2₁ have been calculated using the first principles Linear Combination of Atomic Orbitals (LCAO) code CRYSTAL’06 at the B3LYP level of theory. The interactions between the quasi-separate three glycine groups and the sulfate complex have been studied by the analysis of the density of states of the crystal. The glycine 2 group was found to be the zwitterion in the optimized structure. Ten coefficients of the elastic stiffness tensor c_kl, four coefficients of the tensor of the elastoelectrical effect e_ki, and the spontaneous polarization P_s of TGS have been calculated for the first time and have been found to agree well with experimental data. Extrema are found in the elastoelectric coefficient e₂₂ as a function of the strain ε₂, and in the spontaneous polarization P_s as a function of the unit cell volume.