The pressure induced B1–B2 phase transition of alkaline halides and alkaline earth chalcogenides. A first principles investigation

High-pressure and temperature-induced structural, elastic, and thermodynamical properties of strontium chalcogenides

“…SrX shows a crystallographic transition from B1 to B2 in certain pressure range. Table 2 illustrates the computed phase-transition pressure (P T ) and compared with available experimental data [3][4][5] and theoretical results [1,2,11]. P T for SrX (X = O, S, Se, and Te) is consistent with the experimental and other reported values and is attributed to proper formulation of interatomic potential, which considers the various interactions explicitly the non-central manybody forces as charge transfer interactions and covalency effects, as well as use of materials parameter based on experimental data.…”

“…Thus, the second term in Eqs. (1,2) is an algebraic sum of non-central many-body forces as the charge transfer force parameter and the force parameter arises due to covalent nature, i.e., f(r) = f cti ? f cov .…”

“…In view of the reported literature on technological important monochalcogenides as SrX (X = O, S, Se, and Te) [1][2][3][4][5][6][7][8][9][10][11][12], we notice that both the quantum calculations and the lattice model calculations predict the pressure-induced ground state properties and no efforts have been made to explore the temperature-dependent elastic, thermal, and thermodynamical properties of these chalcogenides. In view of these, we made systematic efforts to investigate (a) pressure-induced, and (b) temperature-induced properties.…”

“…Strontium chalcogenides SrX (X = O, S, Se, and Te) witnesses a pressure-induced phase transition from the six folds coordinated rock salt structure (B1) to the eightfold coordinated CsCl structure (B2) [1]. Strontium chalcogenides SrX (X = O, S, Se, and Te) have wide range of scientific and technological application in television picture tube glass, catalysis, microelectronics, luminescent devices, radiation dosimetry, fast high resolution optically stimulated luminescent devices, and infrared sensitive device [2].…”

“…The full-potential linear augmented plane-wave method (FP-LAPW) has been exercised to probe the ground state properties such as lattice parameter, bulk modulus, and its pressure derivative, elastic constant and structural stability of the compound SrS, SrSe, and SrTe, respectively [1][2][3][4][5][6][7][8][9][10][11][12].…”