Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations)

Abstract

First principle calculations of the effect of hydrostatic pressure on the structural and electronic parameters of TGS crystals have been carried out within the framework of density functional theory using the CASTEP code. The volume dependence of total electronic energy E(V ) of the crystal unit cell satisfies the third-order Birch-Murnaghan isothermal equation of state. For the pressure range of −5 . . . 5 GPa, the bulk modulus was found to be equal to K = 45±5 GPa. The relative pressure changes of the unit cell parameters were found to be linear in the range of −5 . . . 5 GPa. Crossing of the pressure dependencies of enthalpy corresponding to the ferroelectric and non-ferroelectric phases at P = 7.7 GPa testifies to the probable pressure induced phase transition in TGS crystal.

Synthesis, growth and characterisations of semi-organic nonlinear optical crystal glycine barium nitrate (GBN)

“…Glycine can be readily combined with variety of acids, organic and inorganic components to produce a host of materials with interesting properties [22,23].…”

Growth and characterisation of new non linear optical material α-glycine sulpho-nitrate (GLSN) with stable dielectric and light dependent properties

“…Glycine is the simplest amino acid existing in three phases' α, β and γ [2]. It can be readily combined with variety of acids, organic and inorganic components to produce a host of materials with interesting properties [3,4]. The recent interest in inorganic salts of amino acids has been a result of the non-linear optical (NLO) behaviour found in them [5,6].…”

Theoretical study on pressure‐induced phase transition and thermal properties of HgAl2Se4

“…An interesting phenomenon that may occur under applied pressure is a sudden change in the arrangement of the atoms, that is, a structural phase transition of the atomic arrangement. The ultimate pressures in the experiment can lead to a reduction in the volume causing enormous changes in the interatomic bonding 8. For the practical applications of devices, the information of fundamental properties such as crystal structure, structural stability, phase transition, and thermal properties of the employed material is indispensible.…”

“…The knowledge of thermal expansion behavior of the material is essential for analyzing the growth conditions of bulk single crystals of sufficient size and optical quality of melt 10. Many such fundamental properties for HgAl 2 Se 4 are not sufficiently evaluated due to experimental difficulties like oxygen affinity of Al and chemical reactivity of Hg 4–11 while single crystals of HgAl 2 Se 4 compound were first grown by Hahn et al 12.…”