Pressure induced B3–B1 structural phase transformation and elastic properties of semi-magnetic semiconductors Zn_1−xM_xSe (M = Mn,Fe and Cd)

Abstract

We have employed an effective interionic interaction potential approach to describe the high-pressure phase transformation and mechanical properties of diluted magnetic semiconductors Zn1−xMxSe (M = Mn,Fe and Cd). This potential consists of the long-range Coulomb and three-body interactions (TBI) and the Hafemeister and Flygare type short-range overlap repulsion extended up to the second neighbour ions and the van der Waals (vdW) interaction. Our calculated results have revealed reasonably good agreement with the available experimental data on the phase transition pressures (Pt = 10,12,10 GPa) and the elastic properties of Zn1−xMxSe. The equation of state curves (plotted between V (P)/V (0) and pressure) for both the zincblende (B3) and rocksalt (B1) structures obtained by us are in fairly good agreement with the experimental results. The calculated values of the volume collapses (ΔV (P)/V (0)) are also closer to the observed data. Further, the variations of the second- and third-order elastic constants with pressure have followed a systematic trend, which are almost identical to those exhibited by the observed data measured for other compounds of this family.

Elastic and thermodynamical properties of cubic (3C) silicon carbide under high pressure and high temperature

“…We express the molecular force in the absence of the Lorentz effective field [19][20][21][22][23][24][25][26].…”

“…(106) is the thermal phonon pressure. The temperaturedependent second-order elastic constants C ij are derived from the dynamical matrix of modified Rigid Shell model [19][20][21][22][23][24][25][26][35][36][37][38][39][40][41][42] and the method of long waves as Herein, the potential energy incorporates the long-range Coulomb with charge transfer interactions, covalent nature of bonds, and short-range overlap repulsive interaction up to second-neighbour as well charge dipole-dipole and charge dipole-quadruple (van der Waals) interaction.…”

“…While discussing the mechanical and thermodynamical properties, the lattice dynamical model based on charge transfer interactions has been found successful [19][20][21][22][23][24][25][26]. The overlap repulsion potential (extended up to second-neighbour ions) is based on Hafemeister and Flygare [27].…”

Structure and electrical resistivity of La1−xBaxMnO3 (0.25≤x≤0.35) perovskites

“…The model parameters obtained from Eqs. (A-7a) and (A-7b) have been used to compute the second order elastic constants (C 11 , C 12 and C 44 ) as [38] …”

Structural phase transition and elastic properties of mercury chalcogenides

“…The effective interionic potential described above for B1 phase contains four material parameters, namely, modified ionic charge; repulsive hardness, range and charge transfer parameter [Z m , b, r and f(r)]. We can then obtain these values from the equilibrium conditions [18].…”